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

• ChemBase ID: 95279
• Molecular Formular: C11H10BrClF3NO
• Molecular Mass: 344.5554096
• Monoisotopic Mass: 342.95863829
• SMILES: N(c1ccc(cc1C(F)(F)F)Br)C(=O)CCCCl
• Canonical SMILES: ClCCCC(=O)Nc1ccc(cc1C(F)(F)F)Br
• InChI: InChI=1S/C11H10BrClF3NO/c12-7-3-4-9(8(6-7)11(14,15)16)17-10(18)2-1-5-13/h3-4,6H,1-2,5H2,(H,17,18)
• InChIKey: SWLMNORTQHPCNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00116187
• PubChem SID: 162081929
• PubChem CID: 2779490

CALCULATED PROPERTIES

• Acid pKa: 12.810058
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.920575
• LogD (pH = 7.4): 3.9205735
• Log P: 3.9205751
• Molar Refractivity: 68.7251 cm^3
• Polarizability: 25.07665 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true