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

• ChemBase ID: 814461
• Molecular Formular: C12H11F3N2O3
• Molecular Mass: 288.2225496
• Monoisotopic Mass: 288.07217688
• SMILES: o1c(nnc1c1ccc(cc1)C(F)(F)F)C(OC)OC
• Canonical SMILES: COC(c1nnc(o1)c1ccc(cc1)C(F)(F)F)OC
• InChI: InChI=1S/C12H11F3N2O3/c1-18-11(19-2)10-17-16-9(20-10)7-3-5-8(6-4-7)12(13,14)15/h3-6,11H,1-2H3
• InChIKey: PUIUBEWDFVIJOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1196155-96-0

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1606343
• LogD (pH = 7.4): 2.1606343
• Log P: 2.1606343
• Molar Refractivity: 74.9026 cm^3
• Polarizability: 23.910715 Å^3
• Polar Surface Area: 57.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%