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

• ChemBase ID: 309658
• Molecular Formular: C5H2F3N3O
• Molecular Mass: 177.0840896
• Monoisotopic Mass: 177.01499636
• SMILES: c1(nc(on1)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1onc(n1)C(F)(F)F
• InChI: InChI=1S/C5H2F3N3O/c6-5(7,8)4-10-3(1-2-9)12-11-4/h1H2
• InChIKey: ADAQPZDKCORKTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18917038

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3950347
• LogD (pH = 7.4): 1.3931929
• Log P: 1.3950583
• Molar Refractivity: 32.0728 cm^3
• Polarizability: 10.8044195 Å^3
• Polar Surface Area: 62.71 Å^2