2-{[2-Chloro-4-(trifluoromethyl)phenyl]amino}-3-methylbutanoic acid - ≥95% , CAS No.76338-73-3

CAS: 76338-73-3 Cat. No.: C1062644 Molecular Weight: 295.680 EC Number: 831-995-7

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C(C(=O)O)NC1=C(C=C(C=C1)C(F)(F)F)Cl
• IUPAC Name: 2-[2-chloro-4-(trifluoromethyl)anilino]-3-methylbutanoic acid
• InChIKey: YKSHSSFDOHACTC-UHFFFAOYSA-N
• INCHI: 1S/C12H13ClF3NO2/c1-6(2)10(11(18)19)17-9-4-3-7(5-8(9)13)12(14,15)16/h3-6,10,17H,1-2H3,(H,18,19)
• Molecular Weight: 295.680

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 Valine 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: Valine and derivatives
• Alternative Parents: Trifluoromethylbenzenes Alpha amino acids Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Chlorobenzenes Aryl chlorides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Valine or derivatives - Alpha-amino acid - Trifluoromethylbenzene - Aniline or substituted anilines - Phenylalkylamine - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Amino acid - Secondary amine - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organohalogen compound - Organochloride - Organic oxide - Organic oxygen compound - Organofluoride - Carbonyl group - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Organooxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as valine and derivatives. These are compounds containing valine or a derivative thereof resulting from reaction of valine 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: 295.680 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 295.059 Da
• Monoisotopic Mass: 295.059 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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