3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

• ChemBase ID: 279995
• Molecular Formular: C10H8ClFN2O
• Molecular Mass: 226.6347232
• Monoisotopic Mass: 226.03091879
• SMILES: n1c(onc1CCl)c1cc(c(cc1)C)F
• Canonical SMILES: ClCc1noc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H8ClFN2O/c1-6-2-3-7(4-8(6)12)10-13-9(5-11)14-15-10/h2-4H,5H2,1H3
• InChIKey: QWORMBRLZMRGRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole
• Synonyms: 3-(chloromethyl)-5-(3-fluoro-4-methylphenyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD08445171
• PubChem SID: 164335905
• PubChem CID: 16228587

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5809374
• LogD (pH = 7.4): 3.5809374
• Log P: 3.5809374
• Molar Refractivity: 66.4109 cm^3
• Polarizability: 20.89185 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.8

Product Information

• Purity: 95%