(2,2,2-Trifluoroethylamino)acetic acid , CAS No.774527-31-0

CAS: 774527-31-0 Cat. No.: T1342666 PubChem CID: 28897662

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C(C(=O)O)NCC(F)(F)F
• IUPAC Name: 2-(2,2,2-trifluoroethylamino)acetic acid
• InChIKey: ULINGFKOGLHDJP-UHFFFAOYSA-N
• INCHI: 1S/C4H6F3NO2/c5-4(6,7)2-8-1-3(9)10/h8H,1-2H2,(H,9,10)
• Isomeric SMILES: C(C(=O)O)NCC(F)(F)F
• PubChem CID: 28897662

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 Alpha amino acids

• 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: Alpha amino acids
• Alternative Parents: Quaternary ammonium salts Carboxylic acid salts Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Organofluorides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-amino acid - Quaternary ammonium salt - Carboxylic acid salt - Carboxylic acid - Secondary aliphatic amine - Monocarboxylic acid or derivatives - Alkyl fluoride - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Carbonyl group - Amine - Organic nitrogen compound - Alkyl halide - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
• 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: 157.090 g/mol
• XLogP3: -1.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 157.035 Da
• Monoisotopic Mass: 157.035 Da
• Topological Polar Surface Area: 49.300 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 122.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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