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

• ChemBase ID: 258070
• Molecular Formular: C14H17Cl2F3N4O
• Molecular Mass: 385.2121896
• Monoisotopic Mass: 384.0731512
• SMILES: n1c(noc1CN1CCNCC1)c1cc(C(F)(F)F)ccc1.Cl.Cl
• Canonical SMILES: FC(c1cccc(c1)c1noc(n1)CN1CCNCC1)(F)F.Cl.Cl
• InChI: InChI=1S/C14H15F3N4O.2ClH/c15-14(16,17)11-3-1-2-10(8-11)13-19-12(22-20-13)9-21-6-4-18-5-7-21;;/h1-3,8,18H,4-7,9H2;2*1H
• InChIKey: JDCAWTIVCUJVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505610
• PubChem SID: 164313980
• PubChem CID: 42930613

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6644304
• LogD (pH = 7.4): 0.7362362
• Log P: 2.5450525
• Molar Refractivity: 86.684 cm^3
• Polarizability: 28.340134 Å^3
• Polar Surface Area: 54.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 216 - 218°C
• Hydrophobicity(logP): 2.215

Product Information

• Purity: 95%