methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate

• ChemBase ID: 796012
• Molecular Formular: C17H11F3N2O3
• Molecular Mass: 348.2760496
• Monoisotopic Mass: 348.07217688
• SMILES: c1(C(=O)OC)ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(cc1)c1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H11F3N2O3/c1-24-16(23)12-4-2-11(3-5-12)15-21-14(22-25-15)10-6-8-13(9-7-10)17(18,19)20/h2-9H,1H3
• InChIKey: JXTKFZNKWDNBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate
• IUPAC Traditional name: methyl 4-{3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}benzoate
• Synonyms: methyl 4-(3-(4-(trifluoromethyl)phenyl)-1,2,4-oxadiazol-5-yl)benzoate

Database IDs

• CAS Number: 480390-86-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.134112
• LogD (pH = 7.4): 5.134112
• Log P: 5.134112
• Molar Refractivity: 105.1858 cm^3
• Polarizability: 31.50002 Å^3
• Polar Surface Area: 65.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 98%