3-(4-bromophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

• ChemBase ID: 291318
• Molecular Formular: C14H8BrFN2O
• Molecular Mass: 319.1285232
• Monoisotopic Mass: 317.98040311
• SMILES: Fc1ccc(c2nc(c3ccc(Br)cc3)no2)cc1
• Canonical SMILES: Fc1ccc(cc1)c1onc(n1)c1ccc(cc1)Br
• InChI: InChI=1S/C14H8BrFN2O/c15-11-5-1-9(2-6-11)13-17-14(19-18-13)10-3-7-12(16)8-4-10/h1-8H
• InChIKey: FOIRBPRSTFCJHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(4-bromophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole
• Synonyms: 3-(4-Bromophenyl)-5-(4-fluorophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 694521-68-1
• MDL Number: MFCD03717936
• PubChem SID: 180676849
• PubChem CID: 887487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.1190352
• LogD (pH = 7.4): 5.1190352
• Log P: 5.1190352
• Molar Refractivity: 95.026 cm^3
• Polarizability: 28.430555 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%