3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-ol

• ChemBase ID: 273926
• Molecular Formular: C9H7FN2O2
• Molecular Mass: 194.1624832
• Monoisotopic Mass: 194.04915569
• SMILES: n1c(onc1Cc1ccc(F)cc1)O
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)O
• InChI: InChI=1S/C9H7FN2O2/c10-7-3-1-6(2-4-7)5-8-11-9(13)14-12-8/h1-4H,5H2,(H,11,12,13)
• InChIKey: WTUXEFMWGKHOLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16818280
• PubChem SID: 164329836
• PubChem CID: 52363986

CALCULATED PROPERTIES

• Acid pKa: 3.1947913
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4476833
• LogD (pH = 7.4): 1.4135196
• Log P: 2.667092
• Molar Refractivity: 47.691 cm^3
• Polarizability: 17.204344 Å^3
• Polar Surface Area: 59.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.086

Product Information

• Purity: 95%