ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

• ChemBase ID: 99311
• Molecular Formular: C15H11F6NO3
• Molecular Mass: 367.2431592
• Monoisotopic Mass: 367.06431254
• SMILES: o1c(nc(c1C(=O)OCC)C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1oc(nc1C)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H11F6NO3/c1-3-24-13(23)11-7(2)22-12(25-11)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-6H,3H2,1-2H3
• InChIKey: GGVJOAVEQSOAFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
• IUPAC Traditional name: ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate
• Synonyms: Ethyl 2-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-1,3-oxazole-5-carboxylate

Database IDs

• PubChem SID: 162105273
• PubChem CID: 45933763

CALCULATED PROPERTIES

• LogD (pH = 7.4): 4.1072607
• Log P: 4.1072607
• Molar Refractivity: 85.0593 cm^3
• Polarizability: 27.332754 Å^3
• Polar Surface Area: 52.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1072607

PROPERTIES

Physical Property

• Flash Point: >110°C

Safety Information

• Storage Warning: Irritant