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

• ChemBase ID: 72061
• Molecular Formular: C10H6FN3O
• Molecular Mass: 203.1725432
• Monoisotopic Mass: 203.04949005
• SMILES: n1c(noc1CC#N)c1ccc(cc1)F
• Canonical SMILES: N#CCc1onc(n1)c1ccc(cc1)F
• InChI: InChI=1S/C10H6FN3O/c11-8-3-1-7(2-4-8)10-13-9(5-6-12)15-14-10/h1-4H,5H2
• InChIKey: CAHAOTGVJZPDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162103965
• PubChem CID: 52983510

CALCULATED PROPERTIES

• Acid pKa: 9.911848
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3206427
• LogD (pH = 7.4): 2.3193276
• Log P: 2.3206594
• Molar Refractivity: 62.0657 cm^3
• Polarizability: 18.962547 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT