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

• ChemBase ID: 96041
• Molecular Formular: C10H8BrClF3NO
• Molecular Mass: 330.5288296
• Monoisotopic Mass: 328.94298822
• SMILES: N(c1cc(ccc1Cl)C(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
• InChI: InChI=1S/C10H8BrClF3NO/c11-4-3-9(17)16-8-5-6(10(13,14)15)1-2-7(8)12/h1-2,5H,3-4H2,(H,16,17)
• InChIKey: OASPNOKQXOSUJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-bromo-N-[2-chloro-5-(trifluoromethyl)phenyl]propanamide
• Synonyms: N1-[2-chloro-5-(trifluoromethyl)phenyl]-3-bromopropanamide

Database IDs

• MDL Number: MFCD00096107
• PubChem SID: 162082690
• PubChem CID: 2780883

CALCULATED PROPERTIES

• Acid pKa: 12.570792
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6527011
• LogD (pH = 7.4): 3.6526983
• Log P: 3.6527011
• Molar Refractivity: 64.1356 cm^3
• Polarizability: 23.274952 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true