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

• ChemBase ID: 253494
• Molecular Formular: C11H10ClFN2O
• Molecular Mass: 240.6613032
• Monoisotopic Mass: 240.04656885
• SMILES: n1c(onc1c1cc(c(cc1)C)F)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)c1ccc(c(c1)F)C)Cl
• InChI: InChI=1S/C11H10ClFN2O/c1-6-3-4-8(5-9(6)13)10-14-11(7(2)12)16-15-10/h3-5,7H,1-2H3
• InChIKey: MPQOYQMCDQZTRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040544
• PubChem SID: 164309404
• PubChem CID: 16227855

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.105433
• LogD (pH = 7.4): 4.105433
• Log P: 4.105433
• Molar Refractivity: 71.0306 cm^3
• Polarizability: 22.71474 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.329

Product Information

• Purity: 95%