4-bromo-2-(2,6-difluorobenzoyl)aniline

• ChemBase ID: 179992
• Molecular Formular: C13H8BrF2NO
• Molecular Mass: 312.1095264
• Monoisotopic Mass: 310.97573232
• SMILES: C(=O)(c1c(ccc(c1)Br)N)c1c(cccc1F)F
• Canonical SMILES: Brc1ccc(c(c1)C(=O)c1c(F)cccc1F)N
• InChI: InChI=1S/C13H8BrF2NO/c14-7-4-5-11(17)8(6-7)13(18)12-9(15)2-1-3-10(12)16/h1-6H,17H2
• InChIKey: HUMJFBFHEXBOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-(2,6-difluorobenzoyl)aniline
• IUPAC Traditional name: 4-bromo-2-(2,6-difluorobenzoyl)aniline
• Synonyms: 2-Amino-5-bromo-2',6'-difluoro benzophenone

Database IDs

• CAS Number: 660450-79-3
• PubChem SID: 164235902
• PubChem CID: 26343940

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.3077617
• LogD (pH = 7.4): 4.3078284
• Log P: 4.3078294
• Molar Refractivity: 69.3895 cm^3
• Polarizability: 25.420555 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true