1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}piperidin-4-one

• ChemBase ID: 61867
• Molecular Formular: C12H12ClF3N2O
• Molecular Mass: 292.6846896
• Monoisotopic Mass: 292.05902535
• SMILES: C(c1cc(c(nc1)CN1CCC(=O)CC1)Cl)(F)(F)F
• Canonical SMILES: O=C1CCN(CC1)Cc1ncc(cc1Cl)C(F)(F)F
• InChI: InChI=1S/C12H12ClF3N2O/c13-10-5-8(12(14,15)16)6-17-11(10)7-18-3-1-9(19)2-4-18/h5-6H,1-4,7H2
• InChIKey: YVDPSHXJFQEAIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}piperidin-4-one
• IUPAC Traditional name: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}piperidin-4-one
• Synonyms: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}piperidin-4-one; 1-{[3-Chloro-5-(trifluoromethyl)pyridin-2-yl]-methyl}piperidin-4-one

Database IDs

• MDL Number: MFCD20921567
• PubChem SID: 162027606
• PubChem CID: 66545100

CALCULATED PROPERTIES

• Acid pKa: 18.093554
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2291303
• LogD (pH = 7.4): 2.2431173
• Log P: 2.2432985
• Molar Refractivity: 65.1755 cm^3
• Polarizability: 24.495173 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%