<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <version>1.0</version>
  <creation_date>2016-06-03 12:33:54 UTC</creation_date>
  <update_date>2026-08-29 17:46:07 UTC</update_date>
  <accession/>
  <common_name>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-dibutylaminopropionate</common_name>
  <class>SmallMolecule</class>
  <description>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-dibutylaminopropionate belongs to the carboxylic acid derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. With an average molecular weight of 547.40 g/mol, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-dibutylaminopropionate is a heavy molecule. This compound has the chemical formula C19H26F13NO2. It has been found in or released from one recorded source: indoor air, dust, and atmospheric transport. The recorded route of exposure for this substance is inhalation.</description>
  <categories/>
  <types/>
  <synonyms/>
  <chemical_formula>C19H26F13NO2</chemical_formula>
  <average_molecular_weight>547.401</average_molecular_weight>
  <monisotopic_moleculate_weight>547.1755952</monisotopic_moleculate_weight>
  <iupac_name>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate</iupac_name>
  <traditional_iupac>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate</traditional_iupac>
  <cas_registry_number>108196-44-7</cas_registry_number>
  <smiles>CCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</smiles>
  <inchi>InChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3</inchi>
  <inchikey>PVWBDQDATFFARD-UHFFFAOYSA-N</inchikey>
  <taxonomy>
    <kingdom>Organic compounds</kingdom>
    <super_class>Organic acids and derivatives</super_class>
    <class>Carboxylic acids and derivatives</class>
    <sub_class>Carboxylic acid derivatives</sub_class>
    <direct_parent>Carboxylic acid esters</direct_parent>
    <alternate_parents>
      <alternative_parent>Alkyl fluorides</alternative_parent>
      <alternative_parent>Amino acids and derivatives</alternative_parent>
      <alternative_parent>Carbonyl compounds</alternative_parent>
      <alternative_parent>Hydrocarbon derivatives</alternative_parent>
      <alternative_parent>Monocarboxylic acids and derivatives</alternative_parent>
      <alternative_parent>Organic oxides</alternative_parent>
      <alternative_parent>Organofluorides</alternative_parent>
      <alternative_parent>Organopnictogen compounds</alternative_parent>
      <alternative_parent>Trialkylamines</alternative_parent>
    </alternate_parents>
    <substituents>
      <substituent>Aliphatic acyclic compound</substituent>
      <substituent>Alkyl fluoride</substituent>
      <substituent>Alkyl halide</substituent>
      <substituent>Amine</substituent>
      <substituent>Amino acid or derivatives</substituent>
      <substituent>Carbonyl group</substituent>
      <substituent>Carboxylic acid ester</substituent>
      <substituent>Hydrocarbon derivative</substituent>
      <substituent>Monocarboxylic acid or derivatives</substituent>
      <substituent>Organic nitrogen compound</substituent>
      <substituent>Organic oxide</substituent>
      <substituent>Organic oxygen compound</substituent>
      <substituent>Organofluoride</substituent>
      <substituent>Organohalogen compound</substituent>
      <substituent>Organonitrogen compound</substituent>
      <substituent>Organooxygen compound</substituent>
      <substituent>Organopnictogen compound</substituent>
      <substituent>Tertiary aliphatic amine</substituent>
      <substituent>Tertiary amine</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>7.4</value>
    </property>
  </experimental_properties>
  <predicted_properties>
    <property>
      <kind>logp</kind>
      <value>4.94</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logs</kind>
      <value>-4.76</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>solubility</kind>
      <value>9.41e-03 g/l</value>
      <source>ALOGPS</source>
    </property>
    <property>
      <kind>logp</kind>
      <value>7.43</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>pka_strongest_basic</kind>
      <value>10.1</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>iupac</kind>
      <value>3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl 3-(dibutylamino)propanoate</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>average_mass</kind>
      <value>547.401</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>mono_mass</kind>
      <value>547.1755952</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>smiles</kind>
      <value>CCCCN(CCCC)CCC(=O)OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>formula</kind>
      <value>C19H26F13NO2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchi</kind>
      <value>InChI=1S/C19H26F13NO2/c1-3-5-9-33(10-6-4-2)11-7-13(34)35-12-8-14(20,21)15(22,23)16(24,25)17(26,27)18(28,29)19(30,31)32/h3-12H2,1-2H3</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>inchikey</kind>
      <value>PVWBDQDATFFARD-UHFFFAOYSA-N</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polar_surface_area</kind>
      <value>29.54</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>refractivity</kind>
      <value>96.53</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>polarizability</kind>
      <value>42.41</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>rotatable_bond_count</kind>
      <value>18</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>acceptor_count</kind>
      <value>2</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>donor_count</kind>
      <value>0</value>
      <source>ChemAxon</source>
    </property>
    <property>
      <kind>physiological_charge</kind>
      <value>1</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>5463772</pubchem_compound_id>
  <chembl_id/>
  <chemspider_id>4576340</chemspider_id>
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</compound>
