1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

• ChemBase ID: 117653
• Molecular Formular: C11H9FN2O2
• Molecular Mass: 220.1997632
• Monoisotopic Mass: 220.06480576
• SMILES: n1c(noc1CC(=O)C)c1ccc(cc1)F
• Canonical SMILES: CC(=O)Cc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C11H9FN2O2/c1-7(15)6-10-13-11(14-16-10)8-2-4-9(12)5-3-8/h2-5H,6H2,1H3
• InChIKey: RCOLPEQBJVRYOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• IUPAC Traditional name: 1-[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
• Synonyms: 1-[3-(4-Fluorophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one

Database IDs

• MDL Number: MFCD16653241
• PubChem SID: 162102306
• PubChem CID: 45496646

CALCULATED PROPERTIES

• Acid pKa: 11.444989
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7608688
• LogD (pH = 7.4): 2.7608302
• Log P: 2.7608693
• Molar Refractivity: 66.6375 cm^3
• Polarizability: 21.027725 Å^3
• Polar Surface Area: 55.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.866

Product Information

• Purity: 95+%