2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide

• ChemBase ID: 96530
• Molecular Formular: C9H6BrClF3NO
• Molecular Mass: 316.5022496
• Monoisotopic Mass: 314.92733816
• SMILES: N(c1ccc(cc1Cl)C(F)(F)F)C(=O)CBr
• Canonical SMILES: BrCC(=O)Nc1ccc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C9H6BrClF3NO/c10-4-8(16)15-7-2-1-5(3-6(7)11)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: ZNBYXBARMMVBCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• IUPAC Traditional name: 2-bromo-N-[2-chloro-4-(trifluoromethyl)phenyl]acetamide
• Synonyms: N1-[2-chloro-4-(trifluoromethyl)phenyl]-2-bromoacetamide

Database IDs

• MDL Number: MFCD00278560
• PubChem SID: 162083179
• PubChem CID: 2781666

CALCULATED PROPERTIES

• Acid pKa: 12.3292465
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4156883
• LogD (pH = 7.4): 3.4156835
• Log P: 3.4156885
• Molar Refractivity: 59.4362 cm^3
• Polarizability: 21.52004 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true