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

• ChemBase ID: 252904
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1onc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-2-19-11(18)10-16-9(17-20-10)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: KTMKXCWXRJXHAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02102660
• PubChem SID: 164308814
• PubChem CID: 1472632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4269416
• LogD (pH = 7.4): 3.4269416
• Log P: 3.4269416
• Molar Refractivity: 74.31 cm^3
• Polarizability: 23.3184 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.579

Product Information

• Purity: 95%