(S)-3-(1-amino-2,2,2-trifluoroethyl)benzoic acid , CAS No.1213828-28-4

CAS: 1213828-28-4 Cat. No.: S1263319 Molecular Weight: 219.16

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)C(=O)O)[C@@H](C(F)(F)F)N
• IUPAC Name: 3-[(1S)-1-amino-2,2,2-trifluoroethyl]benzoic acid
• InChIKey: GTGDSILNVYAYQQ-ZETCQYMHSA-N
• INCHI: 1S/C9H8F3NO2/c10-9(11,12)7(13)5-2-1-3-6(4-5)8(14)15/h1-4,7H,13H2,(H,14,15)/t7-/m0/s1
• Molecular Weight: 219.16

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Benzoyl derivatives Aralkylamines Amino acids Carboxylic acids Organooxygen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Aralkylamine - Amino acid - Amino acid or derivatives - Carboxylic acid derivative - Carboxylic acid - Organic oxide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Primary aliphatic amine - Primary amine - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
• 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: 219.160 g/mol
• XLogP3: -0.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 219.051 Da
• Monoisotopic Mass: 219.051 Da
• Topological Polar Surface Area: 63.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 242.000
• 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: 1