N-(3-cyanophenyl)-3-(trifluoromethyl)benzamide , CAS No.710315-90-5

CAS: 710315-90-5 Cat. No.: N965207 Molecular Weight: 290.25 PubChem CID: 850690

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C#N
• IUPAC Name: N-(3-cyanophenyl)-3-(trifluoromethyl)benzamide
• InChIKey: XQHNFBJKPLDKBA-UHFFFAOYSA-N
• INCHI: 1S/C15H9F3N2O/c16-15(17,18)12-5-2-4-11(8-12)14(21)20-13-6-1-3-10(7-13)9-19/h1-8H,(H,20,21)
• Isomeric SMILES: C1=CC(=CC(=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)C#N
• PubChem CID: 850690
• Molecular Weight: 290.25

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: Trifluoromethylbenzenes Benzamides Benzoyl derivatives Benzonitriles Secondary carboxylic acid amides Nitriles Organopnictogen compounds Organooxygen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Benzonitrile - Benzoyl - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Carbonitrile - Nitrile - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Alkyl halide - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 290.240 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 290.067 Da
• Monoisotopic Mass: 290.067 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 426.000
• 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