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

• ChemBase ID: 253233
• Molecular Formular: C10H8ClFN2O2
• Molecular Mass: 242.6341232
• Monoisotopic Mass: 242.02583341
• SMILES: n1c(noc1CCl)COc1ccc(F)cc1
• Canonical SMILES: ClCc1onc(n1)COc1ccc(cc1)F
• InChI: InChI=1S/C10H8ClFN2O2/c11-5-10-13-9(14-16-10)6-15-8-3-1-7(12)2-4-8/h1-4H,5-6H2
• InChIKey: OGEDYWKOXPLQFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(chloromethyl)-3-(4-fluorophenoxymethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(chloromethyl)-3-(4-fluorophenoxymethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[(4-fluorophenoxy)methyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD09040397
• PubChem SID: 164309143
• PubChem CID: 16227709

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.7259305
• LogD (pH = 7.4): 2.7259305
• Log P: 2.7259305
• Molar Refractivity: 56.6709 cm^3
• Polarizability: 21.071976 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.026

Product Information

• Purity: 95%