3-[5-(trifluoromethyl)-1,2-oxazol-4-yl]propanenitrile

• ChemBase ID: 94064
• Molecular Formular: C7H5F3N2O
• Molecular Mass: 190.1226096
• Monoisotopic Mass: 190.03539745
• SMILES: n1cc(c(o1)C(F)(F)F)CCC#N
• Canonical SMILES: N#CCCc1cnoc1C(F)(F)F
• InChI: InChI=1S/C7H5F3N2O/c8-7(9,10)6-5(2-1-3-11)4-12-13-6/h4H,1-2H2
• InChIKey: WRZNAWMOOFEHDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(trifluoromethyl)-1,2-oxazol-4-yl]propanenitrile
• IUPAC Traditional name: 3-[5-(trifluoromethyl)-1,2-oxazol-4-yl]propanenitrile
• Synonyms: 4-(2-Cyanoethyl)-5-(trifluoromethyl)isoxazole

Database IDs

• MDL Number: MFCD07787362
• PubChem SID: 162080719
• PubChem CID: 2763233

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2759066
• LogD (pH = 7.4): 1.2759067
• Log P: 1.2759067
• Molar Refractivity: 38.2391 cm^3
• Polarizability: 13.227536 Å^3
• Polar Surface Area: 49.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant