1-{[1-(3-fluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazine

• ChemBase ID: 116558
• Molecular Formular: C12H15FN6
• Molecular Mass: 262.2861032
• Monoisotopic Mass: 262.13422273
• SMILES: c1(n(nnn1)c1cc(F)ccc1)CN1CCNCC1
• Canonical SMILES: Fc1cccc(c1)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C12H15FN6/c13-10-2-1-3-11(8-10)19-12(15-16-17-19)9-18-6-4-14-5-7-18/h1-3,8,14H,4-7,9H2
• InChIKey: XSIWLESVQPOWQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(3-fluorophenyl)-1H-1,2,3,4-tetrazol-5-yl]methyl}piperazine
• IUPAC Traditional name: 1-{[1-(3-fluorophenyl)-1,2,3,4-tetrazol-5-yl]methyl}piperazine
• Synonyms: 1-{[1-(3-fluorophenyl)-1H-tetrazol-5-yl]methyl}piperazine dihydrochloride

Database IDs

• PubChem SID: 162107129
• PubChem CID: 33678709

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.4838965
• LogD (pH = 7.4): -1.1714485
• Log P: 0.63200694
• Molar Refractivity: 71.8344 cm^3
• Polarizability: 26.863129 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.157

Product Information

• Purity: 95+%
• Salt Data: 2 HCl