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

• ChemBase ID: 246660
• Molecular Formular: C12H9F2N3O3
• Molecular Mass: 281.2149664
• Monoisotopic Mass: 281.0611976
• SMILES: n1c(noc1CC#N)c1cc(c(OC(F)F)cc1)OC
• Canonical SMILES: N#CCc1onc(n1)c1ccc(c(c1)OC)OC(F)F
• InChI: InChI=1S/C12H9F2N3O3/c1-18-9-6-7(2-3-8(9)19-12(13)14)11-16-10(4-5-15)20-17-11/h2-3,6,12H,4H2,1H3
• InChIKey: XOFIUDVJBGXRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06655335
• PubChem SID: 164302570
• PubChem CID: 4961962

CALCULATED PROPERTIES

• Log P: 2.5877345
• Molar Refractivity: 74.7846 cm^3
• Polarizability: 23.95322 Å^3
• Polar Surface Area: 81.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.910399
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5877175
• LogD (pH = 7.4): 2.5863981

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.21

Product Information

• Purity: 95%