1-benzyl-3-(trifluoroacetyl)piperidin-4-one hydrochloride

• ChemBase ID: 63670
• Molecular Formular: C14H15ClF3NO2
• Molecular Mass: 321.7226096
• Monoisotopic Mass: 321.07434107
• SMILES: Cl.C1CN(Cc2ccccc2)CC(C(=O)C(F)(F)F)C1=O
• Canonical SMILES: O=C1CCN(CC1C(=O)C(F)(F)F)Cc1ccccc1.Cl
• InChI: InChI=1S/C14H14F3NO2.ClH/c15-14(16,17)13(20)11-9-18(7-6-12(11)19)8-10-4-2-1-3-5-10;/h1-5,11H,6-9H2;1H
• InChIKey: YJHAHYKXUFGTBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(trifluoroacetyl)piperidin-4-one hydrochloride
• IUPAC Traditional name: 1-benzyl-3-(trifluoroacetyl)piperidin-4-one hydrochloride
• Synonyms: 1-Benzyl-3-(2,2,2-trifluoroacetyl)-piperidin-4-one hydrochloride

Database IDs

• CAS Number: 1198285-40-3
• MDL Number: MFCD11840353
• PubChem SID: 162029409
• PubChem CID: 49759222

CALCULATED PROPERTIES

• Acid pKa: 7.986198
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8931696
• LogD (pH = 7.4): 2.9152153
• Log P: 3.094239
• Molar Refractivity: 67.9291 cm^3
• Polarizability: 25.308022 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%