ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate

• ChemBase ID: 804460
• Molecular Formular: C11H15F3N2O3
• Molecular Mass: 280.2436096
• Monoisotopic Mass: 280.10347701
• SMILES: o1c(nc(c1C(=O)OCC)C(F)(F)F)NC(C)(C)C
• Canonical SMILES: CCOC(=O)c1oc(nc1C(F)(F)F)NC(C)(C)C
• InChI: InChI=1S/C11H15F3N2O3/c1-5-18-8(17)6-7(11(12,13)14)15-9(19-6)16-10(2,3)4/h5H2,1-4H3,(H,15,16)
• InChIKey: PDIJRWGSLBRAKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-(tert-butylamino)-4-(trifluoromethyl)-1,3-oxazole-5-carboxylate
• Synonyms: ETHYL 2-[(1,1-DIMETHYLETHYL)AMINO]-4-TRIFLUOROMETHYL-5-OXAZOLECARBOXYLATE

Database IDs

• CAS Number: 135026-14-1

CALCULATED PROPERTIES

• Acid pKa: 11.202205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.670109
• LogD (pH = 7.4): 2.6700447
• Log P: 2.6701097
• Molar Refractivity: 62.4932 cm^3
• Polarizability: 22.528269 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%