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

• ChemBase ID: 253497
• Molecular Formular: C12H12ClFN2O
• Molecular Mass: 254.6878832
• Monoisotopic Mass: 254.06221891
• SMILES: n1c(noc1CCCCl)c1cc(c(cc1)C)F
• Canonical SMILES: ClCCCc1onc(n1)c1ccc(c(c1)F)C
• InChI: InChI=1S/C12H12ClFN2O/c1-8-4-5-9(7-10(8)14)12-15-11(17-16-12)3-2-6-13/h4-5,7H,2-3,6H2,1H3
• InChIKey: FFLUKIARWMNNLK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040546
• PubChem SID: 164309407
• PubChem CID: 16227857

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.046017
• LogD (pH = 7.4): 4.046017
• Log P: 4.046017
• Molar Refractivity: 75.9911 cm^3
• Polarizability: 24.463757 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.278

Product Information

• Purity: 95%