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

• ChemBase ID: 247929
• Molecular Formular: C8H8FNO
• Molecular Mass: 153.1536232
• Monoisotopic Mass: 153.0589921
• SMILES: n1c(C(=O)CC)ccc(c1)F
• Canonical SMILES: CCC(=O)c1ccc(cn1)F
• InChI: InChI=1S/C8H8FNO/c1-2-8(11)7-4-3-6(9)5-10-7/h3-5H,2H2,1H3
• InChIKey: ISOUOXUJXKRQBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD22724373
• PubChem SID: 164303839
• PubChem CID: 71683315

CALCULATED PROPERTIES

• Acid pKa: 15.658055
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.5423074
• LogD (pH = 7.4): 1.542309
• Log P: 1.542309
• Molar Refractivity: 38.7752 cm^3
• Polarizability: 14.712627 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.589

Product Information

• Purity: 95%