1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one

• ChemBase ID: 69156
• Molecular Formular: C11H11F3N2O
• Molecular Mass: 244.2130496
• Monoisotopic Mass: 244.08234764
• SMILES: N1(CCC(=O)CC1)c1c(cccn1)C(F)(F)F
• Canonical SMILES: O=C1CCN(CC1)c1ncccc1C(F)(F)F
• InChI: InChI=1S/C11H11F3N2O/c12-11(13,14)9-2-1-5-15-10(9)16-6-3-8(17)4-7-16/h1-2,5H,3-4,6-7H2
• InChIKey: MTKRSQNGRLYWCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
• IUPAC Traditional name: 1-[3-(trifluoromethyl)pyridin-2-yl]piperidin-4-one
• Synonyms: 1-(3-(Trifluoromethyl)pyridin-2-yl)piperidin-4-one

Database IDs

• CAS Number: 801306-55-8
• MDL Number: MFCD09927614
• PubChem SID: 162034885
• PubChem CID: 21904751

CALCULATED PROPERTIES

• Acid pKa: 18.637007
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.0964797
• LogD (pH = 7.4): 2.3151634
• Log P: 2.3188865
• Molar Refractivity: 57.0923 cm^3
• Polarizability: 20.35139 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%