1-(5-fluoropyridin-2-yl)-2-methylpropan-1-one

• ChemBase ID: 247723
• Molecular Formular: C9H10FNO
• Molecular Mass: 167.1802032
• Monoisotopic Mass: 167.07464217
• SMILES: n1c(C(=O)C(C)C)ccc(c1)F
• Canonical SMILES: Fc1ccc(nc1)C(=O)C(C)C
• InChI: InChI=1S/C9H10FNO/c1-6(2)9(12)8-4-3-7(10)5-11-8/h3-6H,1-2H3
• InChIKey: NVVRXRQWTDFBDX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-fluoropyridin-2-yl)-2-methylpropan-1-one
• IUPAC Traditional name: 1-(5-fluoropyridin-2-yl)-2-methylpropan-1-one
• Synonyms: 1-(5-fluoropyridin-2-yl)-2-methylpropan-1-one

Database IDs

• PubChem SID: 164303633
• PubChem CID: 58180918

CALCULATED PROPERTIES

• Acid pKa: 16.182093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0852938
• LogD (pH = 7.4): 2.0852952
• Log P: 2.0852952
• Molar Refractivity: 43.3497 cm^3
• Polarizability: 16.540134 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.898

Product Information

• Purity: 95%