ethyl 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate

• ChemBase ID: 802807
• Molecular Formular: C6H5F3N2O3
• Molecular Mass: 210.1107096
• Monoisotopic Mass: 210.02522669
• SMILES: o1nc(nc1C(=O)OCC)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1onc(n1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O3/c1-2-13-4(12)3-10-5(11-14-3)6(7,8)9/h2H2,1H3
• InChIKey: NTPSWYWOOBXDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate
• IUPAC Traditional name: ethyl 3-(trifluoromethyl)-1,2,4-oxadiazole-5-carboxylate
• Synonyms: ETHYL 3-(TRIFLUOROMETHYL)-1,2,4-OXADIAZOLE-5-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7699873
• LogD (pH = 7.4): 1.7699873
• Log P: 1.7699873
• Molar Refractivity: 38.5598 cm^3
• Polarizability: 13.594011 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%