4-Chloro-3-(trifluoromethyl)-DL-phenylalanine , CAS No.63687-03-6

CAS: 63687-03-6 Cat. No.: C1054138 Molecular Weight: 267.63 PubChem CID: 67958529

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1CC(C(=O)O)N)C(F)(F)F)Cl
• IUPAC Name: (2S)-2-amino-3-[4-chloro-3-(trifluoromethyl)phenyl]propanoic acid
• InChIKey: LHPSDJVDEMVFGM-QMMMGPOBSA-N
• INCHI: 1S/C10H9ClF3NO2/c11-7-2-1-5(4-8(15)9(16)17)3-6(7)10(12,13)14/h1-3,8H,4,15H2,(H,16,17)/t8-/m0/s1
• Isomeric SMILES: C1=CC(=C(C=C1C[C@@H](C(=O)O)N)C(F)(F)F)Cl
• PubChem CID: 67958529
• Molecular Weight: 267.63

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpropanoic acids Trifluoromethylbenzenes Amphetamines and derivatives L-alpha-amino acids Aralkylamines Chlorobenzenes Aryl chlorides Amino acids Carboxylic acids Monocarboxylic acids and derivatives Monoalkylamines Organic oxides Hydrocarbon derivatives Organochlorides Carbonyl compounds Alkyl fluorides Organofluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylalanine or derivatives - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - Trifluoromethylbenzene - L-alpha-amino acid - Chlorobenzene - Halobenzene - Aralkylamine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organochloride - Organohalogen compound - Organofluoride - Primary aliphatic amine - Organic oxide - Organopnictogen compound - Organonitrogen compound - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organooxygen compound - Primary amine - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• 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: 267.630 g/mol
• XLogP3: 0.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 267.027 Da
• Monoisotopic Mass: 267.027 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 285.000
• 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