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

• ChemBase ID: 95224
• Molecular Formular: C10H8BrClF3NO
• Molecular Mass: 330.5288296
• Monoisotopic Mass: 328.94298822
• SMILES: N(c1c(ccc(c1)C(F)(F)F)Cl)C(=O)C(Br)C
• Canonical SMILES: CC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)Br
• InChI: InChI=1S/C10H8BrClF3NO/c1-5(11)9(17)16-8-4-6(10(13,14)15)2-3-7(8)12/h2-5H,1H3,(H,16,17)
• InChIKey: XFNFXCLXYDJRGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01311976
• PubChem SID: 162081874
• PubChem CID: 2779427

CALCULATED PROPERTIES

• Acid pKa: 12.127531
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9844525
• LogD (pH = 7.4): 3.9844449
• Log P: 3.9844527
• Molar Refractivity: 63.9301 cm^3
• Polarizability: 23.28036 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true