3-iodo-N-(4-(trifluoromethoxy)phenyl)benzamide , CAS No.877040-37-4

CAS: 877040-37-4 Cat. No.: I928501 Molecular Weight: 407.130

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=CC(=C1)I)C(=O)NC2=CC=C(C=C2)OC(F)(F)F
• IUPAC Name: 3-iodo-N-[4-(trifluoromethoxy)phenyl]benzamide
• InChIKey: LRYFSXFLMLSOOD-UHFFFAOYSA-N
• INCHI: 1S/C14H9F3INO2/c15-14(16,17)21-12-6-4-11(5-7-12)19-13(20)9-2-1-3-10(18)8-9/h1-8H,(H,19,20)
• Molecular Weight: 407.130

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: 3-halobenzoic acids and derivatives Benzamides Phenoxy compounds Phenol ethers Benzoyl derivatives Iodobenzenes Aryl iodides Trihalomethanes Secondary carboxylic acid amides Organic oxides Organofluorides Hydrocarbon derivatives Organoiodides Organonitrogen compounds Organooxygen compounds Alkyl fluorides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - Halobenzoic acid or derivatives - 3-halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Halobenzene - Iodobenzene - Aryl halide - Aryl iodide - Trihalomethane - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Alkyl fluoride - Organofluoride - Organohalogen compound - Organoiodide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Halomethane - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 407.130 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 406.963 Da
• Monoisotopic Mass: 406.963 Da
• Topological Polar Surface Area: 38.300 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 357.000
• 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