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

• ChemBase ID: 236664
• Molecular Formular: C11H10ClFN2O
• Molecular Mass: 240.6613032
• Monoisotopic Mass: 240.04656885
• SMILES: n1c(onc1Cc1ccc(F)cc1)C(Cl)C
• Canonical SMILES: Fc1ccc(cc1)Cc1noc(n1)C(Cl)C
• InChI: InChI=1S/C11H10ClFN2O/c1-7(12)11-14-10(15-16-11)6-8-2-4-9(13)5-3-8/h2-5,7H,6H2,1H3
• InChIKey: KCFTYWSJCCXBEO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11205895
• PubChem SID: 164292574
• PubChem CID: 43152223

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.568404
• LogD (pH = 7.4): 3.568404
• Log P: 3.568404
• Molar Refractivity: 59.9246 cm^3
• Polarizability: 22.067749 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%