1-[1-(2-fluorophenyl)-1H-imidazol-2-yl]piperazine

• ChemBase ID: 117289
• Molecular Formular: C13H15FN4
• Molecular Mass: 246.2834032
• Monoisotopic Mass: 246.12807472
• SMILES: c1(n(c2c(F)cccc2)ccn1)N1CCNCC1
• Canonical SMILES: Fc1ccccc1n1ccnc1N1CCNCC1
• InChI: InChI=1S/C13H15FN4/c14-11-3-1-2-4-12(11)18-10-7-16-13(18)17-8-5-15-6-9-17/h1-4,7,10,15H,5-6,8-9H2
• InChIKey: BJCILBRYXOSJPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-fluorophenyl)-1H-imidazol-2-yl]piperazine
• IUPAC Traditional name: 1-[1-(2-fluorophenyl)imidazol-2-yl]piperazine
• Synonyms: 1-[1-(2-fluorophenyl)-1H-imidazol-2-yl]piperazine dihydrochloride; 1-[1-(2-Fluoro-phenyl)-1H-imidazol-2-yl]-piperazine

Database IDs

• MDL Number: MFCD09864164
• PubChem SID: 162102088
• PubChem CID: 44116816

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9442223
• LogD (pH = 7.4): 0.51600146
• Log P: 2.0142
• Molar Refractivity: 78.8801 cm^3
• Polarizability: 26.372263 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.376

Product Information

• Purity: 95+%
• Salt Data: 2 HCl