2-(4-phenylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole

• ChemBase ID: 94680
• Molecular Formular: C15H9F3N2O
• Molecular Mass: 290.2399696
• Monoisotopic Mass: 290.06669758
• SMILES: o1c(nnc1c1ccc(cc1)c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1nnc(o1)c1ccc(cc1)c1ccccc1)(F)F
• InChI: InChI=1S/C15H9F3N2O/c16-15(17,18)14-20-19-13(21-14)12-8-6-11(7-9-12)10-4-2-1-3-5-10/h1-9H
• InChIKey: VPLXDSPZOPBAEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-phenylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
• IUPAC Traditional name: 2-(4-phenylphenyl)-5-(trifluoromethyl)-1,3,4-oxadiazole
• Synonyms: 2-(Biphenyl)-4-yl-5-(trifluoromethyl)-1,3,4-oxadiazole 98%

Database IDs

• MDL Number: MFCD00491593
• PubChem SID: 162081334
• PubChem CID: 15001051

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8820746
• LogD (pH = 7.4): 3.8820746
• Log P: 3.8820746
• Molar Refractivity: 82.6723 cm^3
• Polarizability: 27.625725 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant