(S)-2,2,2-Trifluoro-1-(2-methoxyphenyl)ethanamine hydrochloride - ≥95% , CAS No.1391397-32-2

CAS: 1391397-32-2 Cat. No.: S1301074 Molecular Weight: 241.64 PubChem CID: 73424694

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1C(C(F)(F)F)N.Cl
• IUPAC Name: (1S)-2,2,2-trifluoro-1-(2-methoxyphenyl)ethanamine;hydrochloride
• InChIKey: YZQDZBQXSQCSMM-QRPNPIFTSA-N
• INCHI: 1S/C9H10F3NO.ClH/c1-14-7-5-3-2-4-6(7)8(13)9(10,11)12;/h2-5,8H,13H2,1H3;1H/t8-;/m0./s1
• Isomeric SMILES: COC1=CC=CC=C1[C@@H](C(F)(F)F)N.Cl
• PubChem CID: 73424694
• Molecular Weight: 241.64

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Phenoxy compounds Methoxybenzenes Aralkylamines Alkyl aryl ethers Organofluorides Monoalkylamines Hydrochlorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Ether - Organic nitrogen compound - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Hydrochloride - Hydrocarbon derivative - Organic oxygen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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: 241.640 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 241.048 Da
• Monoisotopic Mass: 241.048 Da
• Topological Polar Surface Area: 35.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 183.000
• 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

XLogP3