2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide

• ChemBase ID: 96069
• Molecular Formular: C15H10BrClF3NO
• Molecular Mass: 392.5982096
• Monoisotopic Mass: 390.95863829
• SMILES: N(c1c(ccc(c1)C(F)(F)F)Cl)C(=O)C(c1ccccc1)Br
• Canonical SMILES: BrC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C15H10BrClF3NO/c16-13(9-4-2-1-3-5-9)14(22)21-12-8-10(15(18,19)20)6-7-11(12)17/h1-8,13H,(H,21,22)
• InChIKey: UEERJPPLSNDSCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
• IUPAC Traditional name: 2-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]-2-phenylacetamide
• Synonyms: N1-[2-chloro-5-(trifluoromethyl)phenyl]-2-bromo-2-phenylacetamide

Database IDs

• MDL Number: MFCD00124742
• PubChem SID: 162082718
• PubChem CID: 2780920

CALCULATED PROPERTIES

• Acid pKa: 11.977042
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3521175
• LogD (pH = 7.4): 5.352107
• Log P: 5.352118
• Molar Refractivity: 83.7941 cm^3
• Polarizability: 30.730568 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false