benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate

• ChemBase ID: 96426
• Molecular Formular: C13H10F3NO3
• Molecular Mass: 285.2186096
• Monoisotopic Mass: 285.06127785
• SMILES: o1c(c(C(=O)OCc2ccccc2)c(n1)C)C(F)(F)F
• Canonical SMILES: O=C(c1c(C)noc1C(F)(F)F)OCc1ccccc1
• InChI: InChI=1S/C13H10F3NO3/c1-8-10(11(20-17-8)13(14,15)16)12(18)19-7-9-5-3-2-4-6-9/h2-6H,7H2,1H3
• InChIKey: DLKKSHKNMNVXME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
• IUPAC Traditional name: benzyl 3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carboxylate
• Synonyms: benzyl 3-methyl-5-(trifluoromethyl)isoxazole-4-carboxylate

Database IDs

• MDL Number: MFCD00113928
• PubChem SID: 162083075
• PubChem CID: 2781485

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.994961
• LogD (pH = 7.4): 2.994961
• Log P: 2.994961
• Molar Refractivity: 64.5806 cm^3
• Polarizability: 23.406178 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true