3-(Trifluoromethyl)-DL-phenylglycine - ≥98% , CAS No.242475-26-9

CAS: 242475-26-9 Cat. No.: T168943 Molecular Weight: 219.16 EC Number: 634-994-8 PubChem CID: 2777629

GRADE & PURITY ≥98%

Synonyms

AB11966 | 2-(3-trifluoromethylphenyl)-dl-glycine | amino[3-(trifluoromethyl)phenyl]acetic acid | 3-(trifluoromethyl)phenylglycine | Amino-(3-trifluoromethylphenyl)acetic acid | amino-(3-trifluoromethyl-phenyl)-acetic acid | (R)-a-Amino-3-(trifluoromethyl)

Storage

Room temperature

Shipped In

Normal

Overview

Product Application:

peptide synthesis

Specifications

Synonyms

AB11966 | 2-(3-trifluoromethylphenyl)-dl-glycine | amino[3-(trifluoromethyl)phenyl]acetic acid | 3-(trifluoromethyl)phenylglycine | Amino-(3-trifluoromethylphenyl)acetic acid | amino-(3-trifluoromethyl-phenyl)-acetic acid | (R)-a-Amino-3-(trifluoromethyl)

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488193750
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488193750
• Canonical Smiles: C1=CC(=CC(=C1)C(F)(F)F)C(C(=O)O)N
• IUPAC Name: 2-amino-2-[3-(trifluoromethyl)phenyl]acetic acid
• InChIKey: SRHNOGZIXICHOU-UHFFFAOYSA-N
• INCHI: 1S/C9H8F3NO2/c10-9(11,12)6-3-1-2-5(4-6)7(13)8(14)15/h1-4,7H,13H2,(H,14,15)
• Isomeric SMILES: C1=CC(=CC(=C1)C(F)(F)F)C(C(=O)O)N
• WGK Germany: 3
• PubChem CID: 2777629
• Molecular Weight: 219.16

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 Aralkylamines Amino acids Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organofluorides Organic oxides Monoalkylamines Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alpha-amino acid - Trifluoromethylbenzene - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Amino acid - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Primary aliphatic amine - Organopnictogen compound - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - 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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 219.160 g/mol
• XLogP3: -0.800
• 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: 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