(4-Trifluoromethyl-benzoylamino)-acetic acid ethyl ester , CAS No.87427-94-9

CAS: 87427-94-9 Cat. No.: T1007116 Molecular Weight: 275.220

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CCOC(=O)CNC(=O)C1=CC=C(C=C1)C(F)(F)F
• IUPAC Name: ethyl 2-[[4-(trifluoromethyl)benzoyl]amino]acetate
• InChIKey: UJFQZOPDJFWHSO-UHFFFAOYSA-N
• INCHI: 1S/C12H12F3NO3/c1-2-19-10(17)7-16-11(18)8-3-5-9(6-4-8)12(13,14)15/h3-6H,2,7H2,1H3,(H,16,18)
• Molecular Weight: 275.220

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Benzamides
          • Level6 Hippuric acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Benzamides
• Direct Parent: Hippuric acids and derivatives
• Alternative Parents: N-acyl-alpha amino acids and derivatives Alpha amino acid esters Trifluoromethylbenzenes Benzoyl derivatives Secondary carboxylic acid amides Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid ester - Hippuric acid or derivatives - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Trifluoromethylbenzene - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid ester - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alkyl fluoride - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as hippuric acids and derivatives. These are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.
• 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: 275.220 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 275.077 Da
• Monoisotopic Mass: 275.077 Da
• Topological Polar Surface Area: 55.400 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 323.000
• 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