5-(1-chloro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

• ChemBase ID: 96632
• Molecular Formular: C13H12ClF3N2O2
• Molecular Mass: 320.6947896
• Monoisotopic Mass: 320.05393997
• SMILES: n1c(onc1c1ccc(cc1)OC(F)(F)F)C(CCl)(C)C
• Canonical SMILES: ClCC(c1onc(n1)c1ccc(cc1)OC(F)(F)F)(C)C
• InChI: InChI=1S/C13H12ClF3N2O2/c1-12(2,7-14)11-18-10(19-21-11)8-3-5-9(6-4-8)20-13(15,16)17/h3-6H,7H2,1-2H3
• InChIKey: UZUZQUKCJVFBNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1-chloro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• IUPAC Traditional name: 5-(1-chloro-2-methylpropan-2-yl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole
• Synonyms: 5-(2-chloro-1,1-dimethylethyl)-3-[4-(trifluoromethoxy)phenyl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD01765300
• PubChem SID: 162083281
• PubChem CID: 2781836

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8297267
• LogD (pH = 7.4): 5.829727
• Log P: 5.829727
• Molar Refractivity: 78.1243 cm^3
• Polarizability: 26.804283 Å^3
• Polar Surface Area: 48.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false