1-(2,2,2-trifluoroethyl)piperidin-4-one

• ChemBase ID: 258058
• Molecular Formular: C7H10F3NO
• Molecular Mass: 181.1556096
• Monoisotopic Mass: 181.07144861
• SMILES: C(CN1CCC(=O)CC1)(F)(F)F
• Canonical SMILES: FC(CN1CCC(=O)CC1)(F)F
• InChI: InChI=1S/C7H10F3NO/c8-7(9,10)5-11-3-1-6(12)2-4-11/h1-5H2
• InChIKey: ZMVHYBSUJMJFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,2,2-trifluoroethyl)piperidin-4-one
• IUPAC Traditional name: 1-(2,2,2-trifluoroethyl)piperidin-4-one
• Synonyms: 1-(2,2,2-trifluoroethyl)piperidin-4-one

Database IDs

• CAS Number: 81363-14-6
• MDL Number: MFCD09936907
• PubChem SID: 164313968
• PubChem CID: 17840009

CALCULATED PROPERTIES

• Acid pKa: 18.413166
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1282207
• LogD (pH = 7.4): 1.1282289
• Log P: 1.128229
• Molar Refractivity: 37.9136 cm^3
• Polarizability: 13.9937725 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.392

Product Information

• Purity: 95%; 98%