3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide

• ChemBase ID: 95198
• Molecular Formular: C16H13BrF3NO3
• Molecular Mass: 404.1785296
• Monoisotopic Mass: 403.00308994
• SMILES: N(c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F)C(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C16H13BrF3NO3/c17-10-9-15(22)21-11-1-3-12(4-2-11)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H,21,22)
• InChIKey: UNOGYAIWFCQAIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide
• IUPAC Traditional name: 3-bromo-N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}propanamide
• Synonyms: N-{4-[4-(trifluoromethoxy)phenoxy]phenyl}-3-bromopropanamide

Database IDs

• MDL Number: MFCD00277586
• PubChem SID: 162081848
• PubChem CID: 2779382

CALCULATED PROPERTIES

• Acid pKa: 14.583369
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1022067
• LogD (pH = 7.4): 5.1022067
• Log P: 5.1022067
• Molar Refractivity: 82.6682 cm^3
• Polarizability: 32.124813 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false