<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:44:47 UTC</creation_date>
  <update_date>2026-08-23 09:24:15 UTC</update_date>
  <accession/>
  <common_name>2-Fluoro-6-trifluoromethylpyridine</common_name>
  <class>SmallMolecule</class>
  <description>2-Fluoro-6-trifluoromethylpyridine is an organic compound with the chemical formula C6H3F4N and an average molecular weight of 165.09 g/mol. 2-Fluoro-6-trifluoromethylpyridine belongs to the halopyridines, a subclass of pyridines and derivatives within the organic compounds.

This substance has been identified in or released from 19 recorded sources across several sectors. Within drinking water and water supply, it is found in tap water, bottled water, desalinated water, and drinking water. It is present in aquatic systems and sediments, including seawater, freshwater, surface water, and groundwater. In the sector of wastewater, sanitation, and biosolids, the compound is found in wastewater, unspecified wastewater, industrial wastewater, mine wastewater, and wastewater treatment effluent. Additionally, it has been recorded in marine, shipping, and aquaculture sources such as bilge water and ballast water, as well as in irrigation water used for agriculture and land management. The compound is also associated with appliances, HVAC, and refrigerants, specifically water heaters and water coolers. Recorded routes of exposure for 2-fluoro-6-trifluoromethylpyridine include touch, oral, and inhalation.</description>
  <categories/>
  <types>
    <type>PMT</type>
  </types>
  <synonyms/>
  <chemical_formula>C6H3F4N</chemical_formula>
  <average_molecular_weight>165.091</average_molecular_weight>
  <monisotopic_moleculate_weight>165.020161753</monisotopic_moleculate_weight>
  <iupac_name>2-fluoro-6-(trifluoromethyl)pyridine</iupac_name>
  <traditional_iupac>2-fluoro-6-(trifluoromethyl)pyridine</traditional_iupac>
  <cas_registry_number>94239-04-0</cas_registry_number>
  <smiles>FC1=CC=CC(=N1)C(F)(F)F</smiles>
  <inchi>InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H</inchi>
  <inchikey>IZOIOCQPMHHDHN-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organoheterocyclic compounds</super_class>
    <class>Pyridines and derivatives</class>
    <sub_class>Halopyridines</sub_class>
    <direct_parent>2-halopyridines</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Aryl fluorides</alternative_parent>
      <alternative_parent>Azacyclic compounds</alternative_parent>
      <alternative_parent>Heteroaromatic compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
      <alternative_parent>Organonitrogen compounds</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>2-halopyridine</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Aromatic heteromonocyclic compound</substituent>
      <substituent>Aryl fluoride</substituent>
      <substituent>Aryl halide</substituent>
      <substituent>Azacycle</substituent>
      <substituent>Heteroaromatic compound</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
    </substituents>
    <molecular_framework>Aromatic heteromonocyclic compounds</molecular_framework>
    <descriptors/>
  </taxonomy>
  <status>Detected and Not Quantified</status>
  <origin/>
  <cellular_locations/>
  <biofluid_locations/>
  <tissue_locations/>
  <pathways/>
  <state/>
  <appearance/>
  <experimental_properties>
    <property>
      <kind>logp</kind>
      <value>2.2</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>2.41</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-1.89</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.13e+00 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>2.56</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>-4.7</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>2-fluoro-6-(trifluoromethyl)pyridine</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>165.091</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>165.020161753</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>FC1=CC=CC(=N1)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C6H3F4N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C6H3F4N/c7-5-3-1-2-4(11-5)6(8,9)10/h1-3H</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>IZOIOCQPMHHDHN-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>12.89</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>30.73</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>10.8</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formal_charge</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
  </predicted_properties>
  <route_of_exposure/>
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  <metabolism/>
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  <lethaldose/>
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  <symptoms/>
  <treatment/>
  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>2736501</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>2018167</chemspider_id>
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</compound>
