2-(4-bromo-2-fluorophenyl)-5-methyl-1,3,4-oxadiazole

• ChemBase ID: 240614
• Molecular Formular: C9H6BrFN2O
• Molecular Mass: 257.0591432
• Monoisotopic Mass: 255.96475304
• SMILES: c1(nnc(o1)C)c1c(cc(cc1)Br)F
• Canonical SMILES: Brc1ccc(c(c1)F)c1nnc(o1)C
• InChI: InChI=1S/C9H6BrFN2O/c1-5-12-13-9(14-5)7-3-2-6(10)4-8(7)11/h2-4H,1H3
• InChIKey: CFUPNVDSCPVKTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12091876
• PubChem SID: 164296524
• PubChem CID: 43617322

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.013975
• LogD (pH = 7.4): 2.0139751
• Log P: 2.0139751
• Molar Refractivity: 64.3651 cm^3
• Polarizability: 20.153923 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%