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2,2,2-trifluoroacetamide

fo-3a3f2b60a06b0274

Identity

Type
Neutral molecule
CAS
354-38-1
EC
206-559-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,2,2-trifluoroacetamide

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NRKYWOKHZRQRJR-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H2F3NO/c3-2(4,5)1(6)7/h(H2,6,7)
IUPAC name chemrof:IUPAC_name 2,2,2-trifluoroacetamide
Molecular formula chemrof:molecular_formula C2H2F3NO
Molecular mass chemrof:molecular_mass 113.038
Monoisotopic mass chemrof:monoisotopic_mass 113.008848
SMILES string chemrof:smiles_string NC(=O)C(F)(F)F

Known URLs

10

Where 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=354-38-1 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.005.964 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1059868 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=9449 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL117012 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/36MU16BYFK enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245337 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J157.866I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/67717 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q27256578 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8ced8d70-a0a2-49a6-a270-1f3c87edcd23 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e0264960-ae7d-46d9-9438-c509273b1db6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7b8009c0-9f4a-486b-9cba-3f40f0675cbb Environmental → Air → Indoor EF 3.1 kg 2
d0ac981b-bb9f-4347-8c51-592a808b8e10 Environmental → Air → Long-term EF 3.1 kg 0
d1de6d80-f9f7-4e58-9571-8261700538ed Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4b518873-5abc-402e-be9f-8ed41726f67c Environmental → Air → Unknown EF 3.1 kg 2
ec373fa3-6517-4efe-8954-e202a3e2766b Environmental → Ground → Agricultural EF 3.1 kg 2
d0b0271b-675b-46e0-9d2f-e55f5799145e Environmental → Ground → Non-agricultural EF 3.1 kg 2
6515f919-f22c-4318-8d2a-274f630202c0 Environmental → Ground → Unknown EF 3.1 kg 2
5b8e607c-385c-4f0b-a416-73a2f8093412 Environmental → Water → Long-term EF 3.1 kg 0
3af4e0bc-4dd1-42b6-b3dc-f69b6593c13c Environmental → Water → Ocean EF 3.1 kg 2
5e686bf2-9783-4b8c-980e-2d7948b5d430 Environmental → Water → Surface water EF 3.1 kg 2
dd51a8f5-281b-46c9-8c9e-42ed9e484913 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-3a3f2b60a06b0274",
  "prefLabel": [
    {
      "@value": "2,2,2-trifluoroacetamide",
      "@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": "Acetamide, 2,2,2-trifluoro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:354-38-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=354-38-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trifluoroacetamide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:354-38-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=354-38-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C2H2F3NO"
      ],
      "attested_by": {
        "C2H2F3NO": [
          "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:67717"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
        "NRKYWOKHZRQRJR-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "provenance": [
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        },
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
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      ],
      "provenance": [
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        },
        {
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          ]
        }
      ],
      "attested_by": {
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
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      ],
      "provenance": {
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        ]
      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        }
      ],
      "attested_by": {
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        ]
      },
      "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": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
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          "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=J157.866I",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
      }
    },
    {
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      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
      }
    },
    {
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      "provenance": {
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    },
    {
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        ],
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        ],
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    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
      }
    },
    {
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
      }
    },
    {
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        "prov:hadPrimarySource": [
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        "prov:wasDerivedFrom": "pubchem.by_cas[354-38-1]"
      }
    },
    {
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67717;CAS:354-38-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27256578",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[354-38-1]"
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    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "3af4e0bc-4dd1-42b6-b3dc-f69b6593c13c",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
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      "@value": [
        "354-38-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=354-38-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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      ],
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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