2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one hydrochloride

• ChemBase ID: 97874
• Molecular Formular: C7H11ClF3NO
• Molecular Mass: 217.6165496
• Monoisotopic Mass: 217.04812632
• SMILES: N1CCC(CC1)C(=O)C(F)(F)F.Cl
• Canonical SMILES: O=C(C(F)(F)F)C1CCNCC1.Cl
• InChI: InChI=1S/C7H10F3NO.ClH/c8-7(9,10)6(12)5-1-3-11-4-2-5;/h5,11H,1-4H2;1H
• InChIKey: CAKJJXHURHQPRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2,2,2-trifluoro-1-(piperidin-4-yl)ethanone hydrochloride
• Synonyms: 1-(Piperidin-4-yl)-2,2,2-trifluoroethan-1-one hydrochloride; 1-Oxo-1-(piperidin-4-yl)-2,2,2-trifluoroethane hydrochloride; 4-(Trifluoroacetyl)piperidine hydrochloride

Database IDs

• MDL Number: MFCD22041637
• PubChem SID: 162084393
• PubChem CID: 71299628

CALCULATED PROPERTIES

• Acid pKa: 13.07487
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8798945
• LogD (pH = 7.4): -1.2254989
• Log P: 1.3421863
• Molar Refractivity: 37.6366 cm^3
• Polarizability: 13.995296 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant