<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">82252</id>
  <title nil="true"/>
  <common-name>3-Nitro-a,a,a,4-tetrafluorotoluene</common-name>
  <description nil="true"/>
  <cas nil="true"/>
  <pubchem-id>67778</pubchem-id>
  <chemical-formula>C7H4F4NO2</chemical-formula>
  <weight>209.1</weight>
  <appearance nil="true"/>
  <melting-point nil="true"/>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility nil="true"/>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure nil="true"/>
  <target nil="true"/>
  <mechanism-of-toxicity nil="true"/>
  <metabolism nil="true"/>
  <toxicity nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity nil="true"/>
  <use-source nil="true"/>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2026-04-04T18:48:04Z</created-at>
  <updated-at type="dateTime">2026-08-24T00:08:47Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id nil="true"/>
  <omim-id nil="true"/>
  <chebi-id nil="true"/>
  <biocyc-id nil="true"/>
  <ctd-id nil="true"/>
  <stitch-id nil="true"/>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id nil="true"/>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>[O-][N+](=O)C1=CC(=CC=C1F)C(F)(F)F</moldb-smiles>
  <moldb-formula>C7H4F4NO2</moldb-formula>
  <moldb-inchi>InChI=1/C7H3F4NO2/c8-5-2-1-4(7(9,10)11)3-6(5)12(13)14/h1-3H</moldb-inchi>
  <moldb-inchikey>HLDFCCHSOZWKAA-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">209.1</moldb-average-mass>
  <moldb-mono-mass type="decimal">210.0178162</moldb-mono-mass>
  <origin nil="true"/>
  <state nil="true"/>
  <logp>2.2</logp>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id nil="true"/>
  <structure-image-file-name nil="true"/>
  <structure-image-content-type nil="true"/>
  <structure-image-file-size type="integer" nil="true"/>
  <structure-image-updated-at type="dateTime" nil="true"/>
  <biodb-id nil="true"/>
  <synthesis-reference nil="true"/>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM078145</chemdb-id>
  <dsstox-id>DTXSID5073169</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00041715</susdat-id>
  <iupac>1-fluoro-2-nitro-4-(trifluoromethyl)benzene</iupac>
  <moldb-polar-surface-area nil="true"/>
  <moldb-refractivity nil="true"/>
  <moldb-polarizability nil="true"/>
  <moldb-rotatable-bond-count nil="true"/>
  <moldb-acceptor-count nil="true"/>
  <moldb-donor-count nil="true"/>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge nil="true"/>
  <moldb-number-of-rings nil="true"/>
  <moldb-alogps-logp nil="true"/>
  <moldb-alogps-logs nil="true"/>
  <moldb-alogps-solubility nil="true"/>
  <kingdom>Organic compounds</kingdom>
  <superklass>Benzenoids</superklass>
  <klass>Benzene and substituted derivatives</klass>
  <subklass>Trifluoromethylbenzenes</subklass>
  <paper-count type="integer">0</paper-count>
  <sync-id>CED0107318</sync-id>
  <structure-inchikey>HLDFCCHSOZWKAA-UHFFFAOYSA-N</structure-inchikey>
  <structure-fingerprint>2000000000000000000000000080000000000000010000000000000000002000000000000000000000000000000000000000000000000000000000000000000000000020000000000010001800000000400000000000004000000200000000100000000000000000000000000000000002000000000000000000000000000000000000000000001000000000000000080000000000000000000000000000080000000040000000040000000000000000200000000000000000000000000000000000400000000100000000000200000000000000000000008000000040000000000000800000001000000000000000000000</structure-fingerprint>
  <structure-pattern-fingerprint>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</structure-pattern-fingerprint>
  <structure-pickle>ï¾­Þ������������������������€�� *���ÿ��� *��������(������@(������@h�������@(������@h�������@h�������@(�����	� ������ ����	� ����	� ����	� ������� ��(��� ��h���h���h���h���h��	��
�
��
��
���h�B���������������������</structure-pickle>
  <structure-indexed-at type="dateTime">2026-09-19T04:28:30Z</structure-indexed-at>
</compound>
