5-(trifluoromethyl)piperidin-2-one

• ChemBase ID: 254628
• Molecular Formular: C6H8F3NO
• Molecular Mass: 167.1290296
• Monoisotopic Mass: 167.05579854
• SMILES: C(C1CNC(=O)CC1)(F)(F)F
• Canonical SMILES: O=C1CCC(CN1)C(F)(F)F
• InChI: InChI=1S/C6H8F3NO/c7-6(8,9)4-1-2-5(11)10-3-4/h4H,1-3H2,(H,10,11)
• InChIKey: YRKCLUZAQCBIII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(trifluoromethyl)piperidin-2-one
• IUPAC Traditional name: 5-(trifluoromethyl)piperidin-2-one
• Synonyms: 5-(trifluoromethyl)piperidin-2-one

Database IDs

• MDL Number: MFCD08444614
• PubChem SID: 164310538
• PubChem CID: 16228088

CALCULATED PROPERTIES

• Acid pKa: 12.222291
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.50806415
• LogD (pH = 7.4): 0.50805855
• Log P: 0.50806457
• Molar Refractivity: 32.1114 cm^3
• Polarizability: 11.902723 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 143°C
• Hydrophobicity(logP): -0.486

Product Information

• Purity: 95%