5-(1-chloroethyl)-3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 252870
• Molecular Formular: C11H8ClF3N2O
• Molecular Mass: 276.6422296
• Monoisotopic Mass: 276.02772523
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C(Cl)C
• Canonical SMILES: CC(c1onc(n1)c1cccc(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C11H8ClF3N2O/c1-6(12)10-16-9(17-18-10)7-3-2-4-8(5-7)11(13,14)15/h2-6H,1H3
• InChIKey: GORFQJZNXKXWST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08691198
• PubChem SID: 164308780
• PubChem CID: 16227476

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.3369794
• LogD (pH = 7.4): 4.3369794
• Log P: 4.3369794
• Molar Refractivity: 71.7467 cm^3
• Polarizability: 22.498182 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.573

Product Information

• Purity: 95%