2-bromo-N-(4-fluorophenyl)-2-phenylacetamide

• ChemBase ID: 96072
• Molecular Formular: C14H11BrFNO
• Molecular Mass: 308.1456432
• Monoisotopic Mass: 307.0008042
• SMILES: N(c1ccc(cc1)F)C(=O)C(c1ccccc1)Br
• Canonical SMILES: O=C(C(c1ccccc1)Br)Nc1ccc(cc1)F
• InChI: InChI=1S/C14H11BrFNO/c15-13(10-4-2-1-3-5-10)14(18)17-12-8-6-11(16)7-9-12/h1-9,13H,(H,17,18)
• InChIKey: XIBJOWVETFFJRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(4-fluorophenyl)-2-phenylacetamide
• IUPAC Traditional name: 2-bromo-N-(4-fluorophenyl)-2-phenylacetamide
• Synonyms: N1-(4-fluorophenyl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124759
• PubChem SID: 162082721
• PubChem CID: 2780923

CALCULATED PROPERTIES

• Acid pKa: 13.542453
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0129266
• LogD (pH = 7.4): 4.012926
• Log P: 4.0129266
• Molar Refractivity: 73.232 cm^3
• Polarizability: 27.183186 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true