1-(6-fluoropyridin-2-yl)piperidin-4-one

• ChemBase ID: 42334
• Molecular Formular: C10H11FN2O
• Molecular Mass: 194.2055432
• Monoisotopic Mass: 194.0855412
• SMILES: n1c(N2CCC(=O)CC2)cccc1F
• Canonical SMILES: O=C1CCN(CC1)c1cccc(n1)F
• InChI: InChI=1S/C10H11FN2O/c11-9-2-1-3-10(12-9)13-6-4-8(14)5-7-13/h1-3H,4-7H2
• InChIKey: VDABBWFIBCXQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-fluoropyridin-2-yl)piperidin-4-one
• IUPAC Traditional name: 1-(6-fluoropyridin-2-yl)piperidin-4-one
• Synonyms: 1-(6-Fluoro-2-pyridinyl)tetrahydro-4(1H)-pyridinone

Database IDs

• MDL Number: MFCD00665213
• PubChem SID: 162047097
• PubChem CID: 1486289

CALCULATED PROPERTIES

• Acid pKa: 18.773018
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9776678
• LogD (pH = 7.4): 1.9776707
• Log P: 1.9776707
• Molar Refractivity: 52.3497 cm^3
• Polarizability: 18.830809 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%