3-tert-butyl-5-(trichloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 273108
• Molecular Formular: C7H9Cl3N2O
• Molecular Mass: 243.51816
• Monoisotopic Mass: 241.97804596
• SMILES: c1(nc(no1)C(C)(C)C)C(Cl)(Cl)Cl
• Canonical SMILES: CC(c1noc(n1)C(Cl)(Cl)Cl)(C)C
• InChI: InChI=1S/C7H9Cl3N2O/c1-6(2,3)4-11-5(13-12-4)7(8,9)10/h1-3H3
• InChIKey: KRRACYOJIXTBRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18838675
• PubChem SID: 164329018
• PubChem CID: 54592748

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9975693
• LogD (pH = 7.4): 3.9975693
• Log P: 3.9975693
• Molar Refractivity: 54.9562 cm^3
• Polarizability: 20.349524 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.068

Product Information

• Purity: 95%