1-(trifluoroacetyl)piperidin-4-one

• ChemBase ID: 33187
• Molecular Formular: C7H8F3NO2
• Molecular Mass: 195.1391296
• Monoisotopic Mass: 195.05071316
• SMILES: C(=O)(C(F)(F)F)N1CCC(=O)CC1
• Canonical SMILES: O=C(C(F)(F)F)N1CCC(=O)CC1
• InChI: InChI=1S/C7H8F3NO2/c8-7(9,10)6(13)11-3-1-5(12)2-4-11/h1-4H2
• InChIKey: LUOSNGFOANFUES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(trifluoroacetyl)piperidin-4-one
• IUPAC Traditional name: 1-(trifluoroacetyl)piperidin-4-one
• Synonyms: 1-(Trifluoroacetyl)piperidin-4-one; 1-(trifluoroacetyl)-4-piperidinone

Database IDs

• CAS Number: 65220-86-2
• MDL Number: MFCD09971275
• PubChem SID: 160996494
• PubChem CID: 15080943

CALCULATED PROPERTIES

• Acid pKa: 18.667274
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.5323558
• LogD (pH = 7.4): 0.5323558
• Log P: 0.5323558
• Molar Refractivity: 37.7449 cm^3
• Polarizability: 13.90169 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false