1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride

• ChemBase ID: 258416
• Molecular Formular: C15H19Cl2F3N4O
• Molecular Mass: 399.2387696
• Monoisotopic Mass: 398.08880127
• SMILES: n1c(onc1c1cc(C(F)(F)F)ccc1)C(N1CCNCC1)C.Cl.Cl
• Canonical SMILES: CC(c1onc(n1)c1cccc(c1)C(F)(F)F)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C15H17F3N4O.2ClH/c1-10(22-7-5-19-6-8-22)14-20-13(21-23-14)11-3-2-4-12(9-11)15(16,17)18;;/h2-4,9-10,19H,5-8H2,1H3;2*1H
• InChIKey: QDBSJIGUWBZPLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride
• Synonyms: 1-(1-{3-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}ethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11839810
• PubChem SID: 164314326
• PubChem CID: 42961335

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.1421558
• LogD (pH = 7.4): 1.2599642
• Log P: 3.0695484
• Molar Refractivity: 91.1779 cm^3
• Polarizability: 30.157488 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 213 - 215°C
• Hydrophobicity(logP): 2.524

Product Information

• Purity: 95%