3-[4-(bromomethyl)-3-fluorophenyl]-1,2,4-oxadiazole

• ChemBase ID: 289648
• Molecular Formular: C9H6BrFN2O
• Molecular Mass: 257.0591432
• Monoisotopic Mass: 255.96475304
• SMILES: Fc1c(CBr)ccc(c1)c1nocn1
• Canonical SMILES: BrCc1ccc(cc1F)c1nocn1
• InChI: InChI=1S/C9H6BrFN2O/c10-4-7-2-1-6(3-8(7)11)9-12-5-14-13-9/h1-3,5H,4H2
• InChIKey: ZBKXTEJUTGXVJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(bromomethyl)-3-fluorophenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 3-[4-(bromomethyl)-3-fluorophenyl]-1,2,4-oxadiazole
• Synonyms: 3-(4-(Bromomethyl)-3-fluorophenyl)-1,2,4-oxadiazole

Database IDs

• CAS Number: 1146699-64-0
• MDL Number: MFCD13181201
• PubChem SID: 180675179
• PubChem CID: 57672367

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.980719
• LogD (pH = 7.4): 2.980719
• Log P: 2.980719
• Molar Refractivity: 65.152 cm^3
• Polarizability: 20.128029 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%