2-{[2-Formyl-4-(trifluoromethyl)phenyl](methyl)amino}acetic acid - ≥95% , CAS No.953062-31-2

CAS: 953062-31-2 Cat. No.: F1295392 Molecular Weight: 261.2 EC Number: 877-413-5 PubChem CID: 73994636

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN(CC(=O)O)C1=C(C=C(C=C1)C(F)(F)F)C=O
• IUPAC Name: 2-[2-formyl-N-methyl-4-(trifluoromethyl)anilino]acetic acid
• InChIKey: CYOITVYIQFZMNI-UHFFFAOYSA-N
• INCHI: 1S/C11H10F3NO3/c1-15(5-10(17)18)9-3-2-8(11(12,13)14)4-7(9)6-16/h2-4,6H,5H2,1H3,(H,17,18)
• Isomeric SMILES: CN(CC(=O)O)C1=C(C=C(C=C1)C(F)(F)F)C=O
• PubChem CID: 73994636
• Molecular Weight: 261.2

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: Trifluoromethylbenzenes Dialkylarylamines Benzoyl derivatives Benzaldehydes Aniline and substituted anilines Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Trifluoromethylbenzene - Benzaldehyde - Benzoyl - Tertiary aliphatic/aromatic amine - Aniline or substituted anilines - Dialkylarylamine - Aryl-aldehyde - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Tertiary amine - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Organonitrogen compound - Organooxygen compound - Carbonyl group - Organic oxide - Aldehyde - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic 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: 261.200 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 261.061 Da
• Monoisotopic Mass: 261.061 Da
• Topological Polar Surface Area: 57.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 319.000
• 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