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

• ChemBase ID: 72128
• Molecular Formular: C11H6F3N3O
• Molecular Mass: 253.1800496
• Monoisotopic Mass: 253.04629649
• SMILES: n1c(noc1CC#N)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: N#CCc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C11H6F3N3O/c12-11(13,14)8-3-1-7(2-4-8)10-16-9(5-6-15)18-17-10/h1-4H,5H2
• InChIKey: QWOBCHNCMFOFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162104151
• PubChem CID: 71299992

CALCULATED PROPERTIES

• Acid pKa: 9.911058
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0519958
• LogD (pH = 7.4): 3.0506783
• Log P: 3.0520124
• Molar Refractivity: 67.823 cm^3
• Polarizability: 20.496447 Å^3
• Polar Surface Area: 62.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT