<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-05-19 03:53:11 UTC</creation_date>
  <update_date>2026-08-22 09:36:04 UTC</update_date>
  <accession/>
  <common_name>1,1,1-Trifluoroethane</common_name>
  <class>SmallMolecule</class>
  <description>1,1,1-Trifluoroethane belongs to the organofluorides, a class of organohalogen compounds within the organic compounds. This compound has the chemical formula C2H3F3 and an average molecular weight of 84.04 g/mol. In industrial settings, it is utilized as an intermediate and as a refrigerant. It is also used in the production of plastics, specifically polyurethane and polystyrene.

The compound is found in or released from 26 recorded sources. Within electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors, among 11 other sources. In the category of food, food processing, and cookware, it is linked to food preservation, fermentation processes for beer, the treatment of hops, and the preparation of vinegar. Household cleaning and consumer product sources include soap detergents, perfumes within detergents and soaps, bleaching agents, and cigar cigarettes. Additionally, it is found in building and construction materials such as ceilings and tents or canopies.</description>
  <categories/>
  <types/>
  <synonyms>
    <synonym>Ethane, 1,1,1-trifluoro-</synonym>
  </synonyms>
  <chemical_formula>C2H3F3</chemical_formula>
  <average_molecular_weight>84.041</average_molecular_weight>
  <monisotopic_moleculate_weight>84.018684586</monisotopic_moleculate_weight>
  <iupac_name>1,1,1-trifluoroethane</iupac_name>
  <traditional_iupac>1,1,1-trifluoroethane</traditional_iupac>
  <cas_registry_number>420-46-2</cas_registry_number>
  <smiles>CC(F)(F)F</smiles>
  <inchi>InChI=1S/C2H3F3/c1-2(3,4)5/h1H3</inchi>
  <inchikey>UJPMYEOUBPIPHQ-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organohalogen compounds</super_class>
    <class>Organofluorides</class>
    <sub_class/>
    <direct_parent>Organofluorides</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Hydrofluorocarbons</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Hydrofluorocarbon</substituent>
      <substituent>Organofluoride</substituent>
    </substituents>
    <molecular_framework>Aliphatic acyclic 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>1.7</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>0.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-0.52</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>2.55e+01 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>1.46</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>1,1,1-trifluoroethane</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>84.041</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>84.018684586</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CC(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C2H3F3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C2H3F3/c1-2(3,4)5/h1H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>UJPMYEOUBPIPHQ-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>11.71</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>4.77</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>0</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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  <symptoms/>
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  <drugbank_id/>
  <hmdb_id/>
  <pubchem_compound_id>9868</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>9484</chemspider_id>
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</compound>
