(S)-2，2，2-Trifluoro-1-(4-fluorophenyl)ethanamine hydrochloride - ≥95% , CAS No.929642-58-0

CAS: 929642-58-0 Cat. No.: T728627 Peso molecular: 229.6 Número EC: 848-219-8 PubChem CID: 16046476

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C(C(F)(F)F)N)F.Cl
• IUPAC Name: (1S)-2,2,2-trifluoro-1-(4-fluorophenyl)ethanamine;hydrochloride
• InChIKey: BMJQOPDJQFLGFV-FJXQXJEOSA-N
• INCHI: 1S/C8H7F4N.ClH/c9-6-3-1-5(2-4-6)7(13)8(10,11)12;/h1-4,7H,13H2;1H/t7-;/m0./s1
• Isómeros SMILES: C1=CC(=CC=C1[C@@H](C(F)(F)F)N)F.Cl
• PubChem CID: 16046476
• Peso molecular: 229.6

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Halobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aralkylamines Aryl fluorides Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aralkylamine - Aryl fluoride - Aryl halide - Primary amine - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Amine - Hydrocarbon derivative - Hydrochloride - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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

Propiedades químicas y físicas

• Peso molecular: 229.600 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 229.028 Da
• Monoisotopic Mass: 229.028 Da
• Topological Polar Surface Area: 26.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 160.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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