3-(difluoromethyl)-2-oxopiperidine-3-carboxamide

• ChemBase ID: 288126
• Molecular Formular: C7H10F2N2O2
• Molecular Mass: 192.1633064
• Monoisotopic Mass: 192.07103401
• SMILES: O=C(C1(C(F)F)C(=O)NCCC1)N
• Canonical SMILES: FC(C1(CCCNC1=O)C(=O)N)F
• InChI: InChI=1S/C7H10F2N2O2/c8-4(9)7(5(10)12)2-1-3-11-6(7)13/h4H,1-3H2,(H2,10,12)(H,11,13)
• InChIKey: NBGSVZPNDIXPOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(difluoromethyl)-2-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 3-(difluoromethyl)-2-oxopiperidine-3-carboxamide
• Synonyms: 3-(Difluoromethyl)-2-oxopiperidine-3-carboxamide

Database IDs

• CAS Number: 126309-11-3
• PubChem SID: 180673657
• PubChem CID: 14495362

CALCULATED PROPERTIES

• Acid pKa: 11.018675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.7756246
• LogD (pH = 7.4): -0.7757129
• Log P: -0.77562344
• Molar Refractivity: 39.5166 cm^3
• Polarizability: 15.1084585 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%