1-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}piperazine trihydrochloride

• ChemBase ID: 252314
• Molecular Formular: C9H17Cl3F2N4
• Molecular Mass: 325.6138864
• Monoisotopic Mass: 324.04868604
• SMILES: n1(c(ncc1)CN1CCNCC1)C(F)F.Cl.Cl.Cl
• Canonical SMILES: FC(n1ccnc1CN1CCNCC1)F.Cl.Cl.Cl
• InChI: InChI=1S/C9H14F2N4.3ClH/c10-9(11)15-6-3-13-8(15)7-14-4-1-12-2-5-14;;;/h3,6,9,12H,1-2,4-5,7H2;3*1H
• InChIKey: XPRWIHNQWRXFPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}piperazine trihydrochloride
• IUPAC Traditional name: 1-{[1-(difluoromethyl)imidazol-2-yl]methyl}piperazine trihydrochloride
• Synonyms: 1-{[1-(difluoromethyl)-1H-imidazol-2-yl]methyl}piperazine trihydrochloride

Database IDs

• MDL Number: MFCD08457578
• PubChem SID: 164308224
• PubChem CID: 16321446

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9036484
• LogD (pH = 7.4): -1.3247383
• Log P: 0.48384497
• Molar Refractivity: 52.5435 cm^3
• Polarizability: 20.018675 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%
• Salt Data: 3HCl