3-bromo-N-(2-fluorophenyl)-4-(tetrahydro-2-furanylmethoxy)benzamide , CAS No.883515-08-0

CAS: 883515-08-0 Cat. No.: B1005886 Molecular Weight: 394.200

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1CC(OC1)COC2=C(C=C(C=C2)C(=O)NC3=CC=CC=C3F)Br
• IUPAC Name: 3-bromo-N-(2-fluorophenyl)-4-(oxolan-2-ylmethoxy)benzamide
• InChIKey: VBBPCKTZIFOAMU-UHFFFAOYSA-N
• INCHI: 1S/C18H17BrFNO3/c19-14-10-12(18(22)21-16-6-2-1-5-15(16)20)7-8-17(14)24-11-13-4-3-9-23-13/h1-2,5-8,10,13H,3-4,9,11H2,(H,21,22)
• Molecular Weight: 394.200

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 Alkyl aryl ethers Fluorobenzenes Bromobenzenes Aryl bromides Aryl fluorides Oxolanes Secondary carboxylic acid amides Oxacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organic oxides Organobromides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzanilide - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzamide - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Phenol ether - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl halide - Aryl fluoride - Aryl bromide - Oxolane - Secondary carboxylic acid amide - Carboxamide group - Organoheterocyclic compound - Oxacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Organooxygen compound - Organohalogen compound - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organobromide - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Aromatic heteromonocyclic 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: 394.200 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 393.038 Da
• Monoisotopic Mass: 393.038 Da
• Topological Polar Surface Area: 47.600 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 425.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1