6-(trifluoromethyl)piperidin-2-one

• ChemBase ID: 275352
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: C(C1NC(=O)CCC1)(F)(F)F
• Canonical SMILES: O=C1CCCC(N1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO/c7-6(8,9)4-2-1-3-5(11)10-4/h4H,1-3H2,(H,10,11)
• InChIKey: DIJXEGUOBRBICZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(trifluoromethyl)piperidin-2-one
• IUPAC Traditional name: 6-(trifluoromethyl)piperidin-2-one
• Synonyms: 6-(trifluoromethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD22375431
• PubChem SID: 164331262
• PubChem CID: 57367082

CALCULATED PROPERTIES

• Acid pKa: 7.8799095
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.8782219
• LogD (pH = 7.4): 0.77168036
• Log P: 0.8798227
• Molar Refractivity: 31.9792 cm^3
• Polarizability: 11.903074 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 123 - 125°C
• Hydrophobicity(logP): 0.279

Product Information

• Purity: 95%