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

• ChemBase ID: 264984
• Molecular Formular: C9H14F2N4
• Molecular Mass: 216.2310664
• Monoisotopic Mass: 216.11865291
• SMILES: n1(c(ncc1)CN1CCNCC1)C(F)F
• Canonical SMILES: FC(n1ccnc1CN1CCNCC1)F
• InChI: InChI=1S/C9H14F2N4/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
• InChIKey: UOACRLZMVQSRRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08444279
• PubChem SID: 164320894
• PubChem CID: 16227164

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

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 0.016

Product Information

• Purity: 95%