3-[(2-Chloroacetyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide - ≥95% , CAS No.565171-06-4

CAS: 565171-06-4 Cat. No.: C1028936 Molecular Weight: 356.720 EC Number: 980-976-0

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)CCl)C(=O)NC2=CC=CC(=C2)C(F)(F)F
• IUPAC Name: 3-[(2-chloroacetyl)amino]-N-[3-(trifluoromethyl)phenyl]benzamide
• InChIKey: NQICBDPFUAPOJE-UHFFFAOYSA-N
• INCHI: 1S/C16H12ClF3N2O2/c17-9-14(23)21-12-5-1-3-10(7-12)15(24)22-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)
• Molecular Weight: 356.720

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Acylaminobenzoic acid and derivatives Trifluoromethylbenzenes Benzamides N-arylamides Benzoyl derivatives Chloroacetamides Secondary carboxylic acid amides Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides Alkyl chlorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Acylaminobenzoic acid or derivatives - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzoyl - N-arylamide - Chloroacetamide - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl chloride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - Alkyl fluoride - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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: 356.720 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 356.054 Da
• Monoisotopic Mass: 356.054 Da
• Topological Polar Surface Area: 58.200 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 459.000
• 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