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

• ChemBase ID: 278029
• Molecular Formular: C10H8ClFN2O
• Molecular Mass: 226.6347232
• Monoisotopic Mass: 226.03091879
• SMILES: n1c(noc1CCl)Cc1ccc(F)cc1
• Canonical SMILES: ClCc1onc(n1)Cc1ccc(cc1)F
• InChI: InChI=1S/C10H8ClFN2O/c11-6-10-13-9(14-15-10)5-7-1-3-8(12)4-2-7/h1-4H,5-6H2
• InChIKey: URRYAPDXDYWJLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859913
• PubChem SID: 164333939
• PubChem CID: 43152221

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0439084
• LogD (pH = 7.4): 3.0439084
• Log P: 3.0439084
• Molar Refractivity: 55.4307 cm^3
• Polarizability: 20.249392 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.266

Product Information

• Purity: 95%