3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 272537
• Molecular Formular: C6H5Cl3N2O
• Molecular Mass: 227.4757
• Monoisotopic Mass: 225.94674583
• SMILES: c1(nc(no1)C1CC1)C(Cl)(Cl)Cl
• Canonical SMILES: ClC(c1onc(n1)C1CC1)(Cl)Cl
• InChI: InChI=1S/C6H5Cl3N2O/c7-6(8,9)5-10-4(11-12-5)3-1-2-3/h3H,1-2H2
• InChIKey: SYAXSFYIZNYGPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole
• Synonyms: 3-cyclopropyl-5-(trichloromethyl)-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD18838668
• PubChem SID: 164328447
• PubChem CID: 53613711

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9372208
• LogD (pH = 7.4): 2.9372208
• Log P: 2.9372208
• Molar Refractivity: 48.653 cm^3
• Polarizability: 17.868353 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.185

Product Information

• Purity: 95%