4-Bromo-2-[(3,4-difluoroanilino)methyl]benzenol , CAS No.864422-19-5

CAS: 864422-19-5 Cat. No.: B1005880 Molecular Weight: 314.13 PubChem CID: 5015956

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)Br)O)F)F
• IUPAC Name: 4-bromo-2-[(3,4-difluoroanilino)methyl]phenol
• InChIKey: VCMUWBJPUKMXJN-UHFFFAOYSA-N
• INCHI: 1S/C13H10BrF2NO/c14-9-1-4-13(18)8(5-9)7-17-10-2-3-11(15)12(16)6-10/h1-6,17-18H,7H2
• Isomeric SMILES: C1=CC(=C(C=C1NCC2=C(C=CC(=C2)Br)O)F)F
• PubChem CID: 5015956
• Molecular Weight: 314.13

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylmethylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: Phenylalkylamines P-bromophenols Benzylamines Aniline and substituted anilines Secondary alkylarylamines Fluorobenzenes Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl fluorides Aryl bromides Organooxygen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Phenylbenzamine - Benzylamine - 4-halophenol - 4-bromophenol - Aniline or substituted anilines - Phenylalkylamine - Bromobenzene - Fluorobenzene - Halobenzene - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Secondary aliphatic/aromatic amine - Aralkylamine - Aryl fluoride - Aryl bromide - Aryl halide - Secondary amine - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 314.120 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 312.991 Da
• Monoisotopic Mass: 312.991 Da
• Topological Polar Surface Area: 32.299 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 269.000
• 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