1-[4-(trifluoromethoxy)phenyl]piperidin-4-one

• ChemBase ID: 241433
• Molecular Formular: C12H12F3NO2
• Molecular Mass: 259.2243896
• Monoisotopic Mass: 259.08201329
• SMILES: N1(c2ccc(OC(F)(F)F)cc2)CCC(=O)CC1
• Canonical SMILES: FC(Oc1ccc(cc1)N1CCC(=O)CC1)(F)F
• InChI: InChI=1S/C12H12F3NO2/c13-12(14,15)18-11-3-1-9(2-4-11)16-7-5-10(17)6-8-16/h1-4H,5-8H2
• InChIKey: JYWJACOTBDYONF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(trifluoromethoxy)phenyl]piperidin-4-one
• IUPAC Traditional name: 1-[4-(trifluoromethoxy)phenyl]piperidin-4-one
• Synonyms: 1-[4-(trifluoromethoxy)phenyl]piperidin-4-one

Database IDs

• MDL Number: MFCD09929931
• PubChem SID: 164297343
• PubChem CID: 23081588

CALCULATED PROPERTIES

• Acid pKa: 18.316746
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.465745
• LogD (pH = 7.4): 3.494979
• Log P: 3.4953647
• Molar Refractivity: 56.0323 cm^3
• Polarizability: 21.92953 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%