3-chloro-5-(trifluoromethyl)pyridin-2-amine
fo-11c6abdd822e2496
Identity
- Type
- Neutral molecule
- CAS
- 79456-26-1
- EC
- 401-670-0
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
4- 2-Amino-3-chloro-5-trifluoromethylpyridine
- 2-Pyridinamine, 3-chloro-5-(trifluoromethyl)-
- 3-Chloro-5-(trifluoromethyl)-2-pyridinamine
- 5-(Trifluoromethyl)-3-chloro-2-pyridinylamine
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | WXNPZQIRDCDLJD-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12) |
| IUPAC name chemrof:IUPAC_name | 3-chloro-5-(trifluoromethyl)pyridin-2-amine |
| Molecular formula chemrof:molecular_formula | C6H4ClF3N2 |
| Molecular mass chemrof:molecular_mass | 196.559 |
| Monoisotopic mass chemrof:monoisotopic_mass | 196.00151 |
| SMILES string chemrof:smiles_string | Nc1ncc(C(F)(F)F)cc1Cl |
Known URLs
9Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.
| Resource | URL | Recorded by |
|---|---|---|
| CAS Common Chemistry | https://commonchemistry.cas.org/detail?cas_rn=79456-26-1 | enrich_references.pubchem_identifier_url |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:194671 | enrich_references.pubchem_identifier_url |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.100.358 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID00345807 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL5407211 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FT3V8L4S3Y | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.111G | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/607248 | enrich_references.pubchem_compound |
| Wikidata | https://www.wikidata.org/wiki/Q72460367 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 4511b486-2319-455c-9342-4e8f9f9be48a | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 5f18b250-eace-433a-ac14-7b32910e0971 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 7de7c315-66f6-4d32-9a3b-13c560cbdd78 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| e00673c5-1e4a-42db-9b53-76c246401d28 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| dcb50371-1afe-4895-8161-3633a26f0fb9 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| f9b32b60-d9ad-4a69-9230-8f09d9cc35a0 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| a0d07b99-76fa-4049-b60c-c56ebbb55785 | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 740802e8-6616-47a0-b7ce-b86f34cffcb5 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 0670d436-5c63-4639-9f2d-48791f4e75ef | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 33720b63-2a67-43bf-ba8b-89ad585d7800 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a36aa5d4-6d63-48bc-a3d2-a5d731011999 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 6d858043-a42f-4bc6-be75-6cb591412a05 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| a4e3e00d-5280-4740-b030-c4433347abf4 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-11c6abdd822e2496",
"prefLabel": [
{
"@value": "3-chloro-5-(trifluoromethyl)pyridin-2-amine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "2-Amino-3-chloro-5-trifluoromethylpyridine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:79456-26-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-Pyridinamine, 3-chloro-5-(trifluoromethyl)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:79456-26-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Chloro-5-(trifluoromethyl)-2-pyridinamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:79456-26-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "5-(Trifluoromethyl)-3-chloro-2-pyridinylamine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:79456-26-1",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C6H4ClF3N2"
],
"attested_by": {
"C6H4ClF3N2": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"WXNPZQIRDCDLJD-UHFFFAOYSA-N"
],
"attested_by": {
"WXNPZQIRDCDLJD-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"Nc1ncc(C(F)(F)F)cc1Cl"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-chloro-5-(trifluoromethyl)pyridin-2-amine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
],
"attested_by": {
"Nc1ncc(C(F)(F)F)cc1Cl": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-chloro-5-(trifluoromethyl)pyridin-2-amine"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
],
"attested_by": {
"InChI=1S/C6H4ClF3N2/c7-4-1-3(6(8,9)10)2-12-5(4)11/h1-2H,(H2,11,12)": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"3-chloro-5-(trifluoromethyl)pyridin-2-amine"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"3-chloro-5-(trifluoromethyl)pyridin-2-amine"
]
},
"attested_by": {
"3-chloro-5-(trifluoromethyl)pyridin-2-amine": [
"opsin_iupac"
]
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
196.559
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=NC(=C1Cl)N)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
],
"attested_by": {
"196.559": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"rdfs:label": "Monoisotopic mass",
"@value": [
196.00151
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"C1=C(C=NC(=C1Cl)N)C(F)(F)F"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"Nc1ncc(C(F)(F)F)cc1Cl"
]
}
],
"attested_by": {
"196.00151": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J43.111G",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.100.358",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=79456-26-1",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID00345807",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FT3V8L4S3Y",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/607248",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.by_cas[79456-26-1]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:194671",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL5407211",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q72460367",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:607248;CAS:79456-26-1"
],
"prov:wasDerivedFrom": "pubchem.identifiers[79456-26-1]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0670d436-5c63-4639-9f2d-48791f4e75ef",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"79456-26-1"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=79456-26-1"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"401-670-0"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=401-670-0"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works