N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide

• ChemBase ID: 96040
• Molecular Formular: C11H8BrF6NO
• Molecular Mass: 364.0817392
• Monoisotopic Mass: 362.9693452
• SMILES: N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C11H8BrF6NO/c12-2-1-9(20)19-8-4-6(10(13,14)15)3-7(5-8)11(16,17)18/h3-5H,1-2H2,(H,19,20)
• InChIKey: JJWRZHWMAVBMMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-3-bromopropanamide
• Synonyms: N1-[3,5-di(trifluoromethyl)phenyl]-3-bromopropanamide

Database IDs

• MDL Number: MFCD00124373
• PubChem SID: 162082689
• PubChem CID: 2780880

CALCULATED PROPERTIES

• Acid pKa: 13.674398
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9265049
• LogD (pH = 7.4): 3.9265049
• Log P: 3.9265049
• Molar Refractivity: 65.3045 cm^3
• Polarizability: 22.973984 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true