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

• ChemBase ID: 238771
• Molecular Formular: C10H8ClFN2O
• Molecular Mass: 226.6347232
• Monoisotopic Mass: 226.03091879
• SMILES: n1c(noc1CCl)c1cc(c(cc1)F)C
• Canonical SMILES: ClCc1onc(n1)c1ccc(c(c1)C)F
• InChI: InChI=1S/C10H8ClFN2O/c1-6-4-7(2-3-8(6)12)10-13-9(5-11)15-14-10/h2-4H,5H2,1H3
• InChIKey: VYBKTWXZKHHWLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09051121
• PubChem SID: 164294681
• PubChem CID: 16778631

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: 66.5367 cm^3
• Polarizability: 20.888771 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%