N-[2-chloro-5-(trifluoromethyl)phenyl]-3,4,5-trimethoxybenzamide , CAS No.2803-57-8

CAS: 2803-57-8 Cat. No.: N1014119 Molecular Weight: 389.800 EC Number: 667-799-1

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC(=CC(=C1OC)OC)C(=O)NC2=C(C=CC(=C2)C(F)(F)F)Cl
• IUPAC Name: N-[2-chloro-5-(trifluoromethyl)phenyl]-3,4,5-trimethoxybenzamide
• InChIKey: MPNVVPNTXHUFJK-UHFFFAOYSA-N
• INCHI: 1S/C17H15ClF3NO4/c1-24-13-6-9(7-14(25-2)15(13)26-3)16(23)22-12-8-10(17(19,20)21)4-5-11(12)18/h4-8H,1-3H3,(H,22,23)
• Molecular Weight: 389.800

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 Anisoles Benzoyl derivatives Methoxybenzenes Phenoxy compounds Alkyl aryl ethers Chlorobenzenes Aryl chlorides Secondary carboxylic acid amides Organochlorides Organic oxides Hydrocarbon derivatives Alkyl fluorides Organofluorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Trifluoromethylbenzene - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - Benzoyl - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Ether - Organochloride - Organic oxygen compound - Organofluoride - Organonitrogen compound - Alkyl fluoride - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Alkyl halide - Organopnictogen compound - Organohalogen compound - 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: 389.800 g/mol
• XLogP3: 4.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 389.064 Da
• Monoisotopic Mass: 389.064 Da
• Topological Polar Surface Area: 56.800 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 465.000
• 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