2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile

• ChemBase ID: 249264
• Molecular Formular: C11H7F2N3O2
• Molecular Mass: 251.1889864
• Monoisotopic Mass: 251.05063292
• SMILES: c1(nc(on1)CC#N)c1c(OC(F)F)cccc1
• Canonical SMILES: N#CCc1onc(n1)c1ccccc1OC(F)F
• InChI: InChI=1S/C11H7F2N3O2/c12-11(13)17-8-4-2-1-3-7(8)10-15-9(5-6-14)18-16-10/h1-4,11H,5H2
• InChIKey: NAQDDFOSGDYAER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• IUPAC Traditional name: 2-{3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile
• Synonyms: {3-[2-(difluoromethoxy)phenyl]-1,2,4-oxadiazol-5-yl}acetonitrile

Database IDs

• MDL Number: MFCD06655654
• PubChem SID: 164305174
• PubChem CID: 4962224

CALCULATED PROPERTIES

• Acid pKa: 9.896207
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.783801
• LogD (pH = 7.4): 2.782438
• Log P: 2.7838185
• Molar Refractivity: 68.3214 cm^3
• Polarizability: 21.393948 Å^3
• Polar Surface Area: 71.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.942

Product Information

• Purity: 95%