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

• ChemBase ID: 54146
• Molecular Formular: C12H9F3N2O3
• Molecular Mass: 286.2066696
• Monoisotopic Mass: 286.05652682
• SMILES: c1(C(=O)OCC)nc(on1)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: CCOC(=O)c1noc(n1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C12H9F3N2O3/c1-2-19-11(18)9-16-10(20-17-9)7-4-3-5-8(6-7)12(13,14)15/h3-6H,2H2,1H3
• InChIKey: AWNFFBSXOQQJMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10568215
• PubChem SID: 162058909
• PubChem CID: 56828341

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: 74.1842 cm^3
• Polarizability: 23.319777 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%+