2-bromo-N-(2,6-difluorophenyl)-2-phenylacetamide

• ChemBase ID: 96071
• Molecular Formular: C14H10BrF2NO
• Molecular Mass: 326.1361064
• Monoisotopic Mass: 324.99138239
• SMILES: N(c1c(cccc1F)F)C(=O)C(c1ccccc1)Br
• Canonical SMILES: BrC(C(=O)Nc1c(F)cccc1F)c1ccccc1
• InChI: InChI=1S/C14H10BrF2NO/c15-12(9-5-2-1-3-6-9)14(19)18-13-10(16)7-4-8-11(13)17/h1-8,12H,(H,18,19)
• InChIKey: NOVZZXDBBHMTTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2,6-difluorophenyl)-2-phenylacetamide
• IUPAC Traditional name: 2-bromo-N-(2,6-difluorophenyl)-2-phenylacetamide
• Synonyms: N1-(2,6-difluorophenyl)-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124745
• PubChem SID: 162082720
• PubChem CID: 2780922

CALCULATED PROPERTIES

• Acid pKa: 10.318801
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.1556225
• LogD (pH = 7.4): 4.1551313
• Log P: 4.1556287
• Molar Refractivity: 73.4484 cm^3
• Polarizability: 26.998978 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true