3-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-5-(chloromethyl)-1,2,4-oxadiazole

• ChemBase ID: 95585
• Molecular Formular: C13H7ClF6N2O
• Molecular Mass: 356.6508992
• Monoisotopic Mass: 356.01510985
• SMILES: n1c(onc1/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F)CCl
• Canonical SMILES: ClCc1onc(n1)/C=C/c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H7ClF6N2O/c14-6-11-21-10(22-23-11)2-1-7-3-8(12(15,16)17)5-9(4-7)13(18,19)20/h1-5H,6H2
• InChIKey: ZELCQHTUHQJRCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-5-(chloromethyl)-1,2,4-oxadiazole
• IUPAC Traditional name: 3-{2-[3,5-bis(trifluoromethyl)phenyl]ethenyl}-5-(chloromethyl)-1,2,4-oxadiazole
• Synonyms: 5-(chloromethyl)-3-[3,5-di(trifluoromethyl)styryl]-1,2,4-oxadiazole

Database IDs

• MDL Number: MFCD00113523
• PubChem SID: 162082234
• PubChem CID: 5709152

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.449646
• LogD (pH = 7.4): 5.449646
• Log P: 5.449646
• Molar Refractivity: 72.856 cm^3
• Polarizability: 25.142132 Å^3
• Polar Surface Area: 38.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false