3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

• ChemBase ID: 283405
• Molecular Formular: C12H12BrF2NO2
• Molecular Mass: 320.1299864
• Monoisotopic Mass: 319.00194707
• SMILES: N1(C(=O)C(Br)CCC1)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)N1CCCC(C1=O)Br)F
• InChI: InChI=1S/C12H12BrF2NO2/c13-10-2-1-7-16(11(10)17)8-3-5-9(6-4-8)18-12(14)15/h3-6,10,12H,1-2,7H2
• InChIKey: FJRKFTBJZQAFBX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
• IUPAC Traditional name: 3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one
• Synonyms: 3-bromo-1-[4-(difluoromethoxy)phenyl]piperidin-2-one

Database IDs

• MDL Number: MFCD19590562
• PubChem SID: 180668936
• PubChem CID: 54595761

CALCULATED PROPERTIES

• Acid pKa: 19.069504
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1847022
• LogD (pH = 7.4): 3.1847022
• Log P: 3.1847022
• Molar Refractivity: 65.532 cm^3
• Polarizability: 24.999186 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 3.899

Product Information

• Purity: 95%