{3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanol

• ChemBase ID: 285284
• Molecular Formular: C10H9FN2O2
• Molecular Mass: 208.1890632
• Monoisotopic Mass: 208.06480576
• SMILES: n1c(noc1CO)Cc1ccc(F)cc1
• Canonical SMILES: OCc1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C10H9FN2O2/c11-8-3-1-7(2-4-8)5-9-12-10(6-14)15-13-9/h1-4,14H,5-6H2
• InChIKey: PGYYYZOUJWLRSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanol
• IUPAC Traditional name: {3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanol
• Synonyms: {3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl}methanol

Database IDs

• MDL Number: MFCD18878738
• PubChem SID: 180670815
• PubChem CID: 56828126

CALCULATED PROPERTIES

• Acid pKa: 12.846132
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6642787
• LogD (pH = 7.4): 1.6642772
• Log P: 1.6642787
• Molar Refractivity: 52.3797 cm^3
• Polarizability: 19.025084 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 53 - 55°C
• Hydrophobicity(logP): 0.436

Product Information

• Purity: 95%