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

• ChemBase ID: 804574
• Molecular Formular: C9H6ClFN2O
• Molecular Mass: 212.6081432
• Monoisotopic Mass: 212.01526872
• SMILES: o1nc(nc1CCl)c1c(cccc1)F
• Canonical SMILES: ClCc1onc(n1)c1ccccc1F
• InChI: InChI=1S/C9H6ClFN2O/c10-5-8-12-9(13-14-8)6-3-1-2-4-7(6)11/h1-4H,5H2
• InChIKey: OUTFQFIWFLMIOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(2-fluorophenyl)-1,2,4-oxadiazole
• Synonyms: 5-(CHLOROMETHYL)-3-(2-FLUOROPHENYL)-1,2,4-OXADIAZOLE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0811305
• LogD (pH = 7.4): 3.0811305
• Log P: 3.0811305
• Molar Refractivity: 61.4955 cm^3
• Polarizability: 19.147364 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%