N-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropanamide

• ChemBase ID: 95534
• 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)C(Br)C
• Canonical SMILES: CC(C(=O)Nc1cc(cc(c1)C(F)(F)F)C(F)(F)F)Br
• InChI: InChI=1S/C11H8BrF6NO/c1-5(12)9(20)19-8-3-6(10(13,14)15)2-7(4-8)11(16,17)18/h2-5H,1H3,(H,19,20)
• InChIKey: PCESRJVCFUAIBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropanamide
• IUPAC Traditional name: N-[3,5-bis(trifluoromethyl)phenyl]-2-bromopropanamide
• Synonyms: N1-[3,5-di(trifluoromethyl)phenyl]-2-bromopropanamide

Database IDs

• MDL Number: MFCD00119263
• PubChem SID: 162082183
• PubChem CID: 2779930

CALCULATED PROPERTIES

• Acid pKa: 13.103501
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2582564
• LogD (pH = 7.4): 4.2582555
• Log P: 4.2582564
• Molar Refractivity: 65.099 cm^3
• Polarizability: 22.979067 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true