1-(3-Fluoro-4-(trifluoromethyl)phenyl)propan-1-amine , CAS No.473732-66-0

CAS: 473732-66-0 Cat. No.: F1003695 Molecular Weight: 221.190

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCC(C1=CC(=C(C=C1)C(F)(F)F)F)N
• IUPAC Name: 1-[3-fluoro-4-(trifluoromethyl)phenyl]propan-1-amine
• InChIKey: LPQFPLJRYJOIMC-UHFFFAOYSA-N
• INCHI: 1S/C10H11F4N/c1-2-9(15)6-3-4-7(8(11)5-6)10(12,13)14/h3-5,9H,2,15H2,1H3
• Molecular Weight: 221.190

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylpropylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylpropylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropylamines
• Alternative Parents: Trifluoromethylbenzenes Phenylpropanes Fluorobenzenes Aralkylamines Aryl fluorides Organofluorides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Trifluoromethylbenzene - Phenylpropylamine - Phenylpropane - Fluorobenzene - Halobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Organonitrogen compound - Primary amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpropylamines. These are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 221.190 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 221.083 Da
• Monoisotopic Mass: 221.083 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 204.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1