ethyl 5-(trifluoromethyl)-1,2-oxazole-3-carboxylate

• ChemBase ID: 801834
• Molecular Formular: C7H6F3NO3
• Molecular Mass: 209.1226496
• Monoisotopic Mass: 209.02997772
• SMILES: o1nc(cc1C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1noc(c1)C(F)(F)F
• InChI: InChI=1S/C7H6F3NO3/c1-2-13-6(12)4-3-5(14-11-4)7(8,9)10/h3H,2H2,1H3
• InChIKey: BTSIAEREMKEHPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.681776
• LogD (pH = 7.4): 1.681776
• Log P: 1.681776
• Molar Refractivity: 39.7531 cm^3
• Polarizability: 14.283308 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%