3-(trifluoromethyl)piperidin-2-one

• ChemBase ID: 256194
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: C(C1C(=O)NCCC1)(F)(F)F
• Canonical SMILES: FC(C1CCCNC1=O)(F)F
• InChI: InChI=1S/C6H8F3NO/c7-6(8,9)4-2-1-3-10-5(4)11/h4H,1-3H2,(H,10,11)
• InChIKey: WDEBTTOBFKEZBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethyl)piperidin-2-one
• IUPAC Traditional name: 3-(trifluoromethyl)piperidin-2-one
• Synonyms: 3-(trifluoromethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD09802218
• PubChem SID: 164312104
• PubChem CID: 42944935

CALCULATED PROPERTIES

• Acid pKa: 9.48694
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.772333
• LogD (pH = 7.4): 0.7692314
• Log P: 0.7723727
• Molar Refractivity: 32.3659 cm^3
• Polarizability: 11.902849 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.864

Product Information

• Purity: 95%