4-Amino-2-(trifluoromethyl)benzamide - ≥97% , CAS No.934600-95-0

CAS: 934600-95-0 Cat. No.: A1039527 Molecular Weight: 204.150

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N)C(F)(F)F)C(=O)N
• IUPAC Name: 4-amino-2-(trifluoromethyl)benzamide
• InChIKey: SFCGTQFWCJKPMA-UHFFFAOYSA-N
• INCHI: 1S/C8H7F3N2O/c9-8(10,11)6-3-4(12)1-2-5(6)7(13)14/h1-3H,12H2,(H2,13,14)
• Molecular Weight: 204.150

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzamides
• Alternative Parents: Trifluoromethylbenzenes Benzamides Benzoyl derivatives Aniline and substituted anilines Primary carboxylic acid amides Amino acids and derivatives Primary amines Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Aminobenzamide - Trifluoromethylbenzene - Benzamide - Benzoyl - Aniline or substituted anilines - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Organooxygen compound - Primary amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.
• 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: 204.150 g/mol
• XLogP3: 0.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 204.051 Da
• Monoisotopic Mass: 204.051 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 229.000
• 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