N-[4-bromo-2-(trifluoromethyl)phenyl]-2-chloroacetamide

• ChemBase ID: 95278
• Molecular Formular: C9H6BrClF3NO
• Molecular Mass: 316.5022496
• Monoisotopic Mass: 314.92733816
• SMILES: N(c1c(cc(cc1)Br)C(F)(F)F)C(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C9H6BrClF3NO/c10-5-1-2-7(15-8(16)4-11)6(3-5)9(12,13)14/h1-3H,4H2,(H,15,16)
• InChIKey: TUXNWIBGQYIZRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116182
• PubChem SID: 162081928
• PubChem CID: 2779486

CALCULATED PROPERTIES

• Acid pKa: 12.266842
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.394901
• LogD (pH = 7.4): 3.3948956
• Log P: 3.394901
• Molar Refractivity: 59.2707 cm^3
• Polarizability: 21.54905 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true