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

• ChemBase ID: 116559
• Molecular Formular: C12H14F2N6
• Molecular Mass: 280.2765664
• Monoisotopic Mass: 280.12480092
• SMILES: c1(n(nnn1)c1cc(c(cc1)F)F)CN1CCNCC1
• Canonical SMILES: Fc1ccc(cc1F)n1nnnc1CN1CCNCC1
• InChI: InChI=1S/C12H14F2N6/c13-10-2-1-9(7-11(10)14)20-12(16-17-18-20)8-19-5-3-15-4-6-19/h1-2,7,15H,3-6,8H2
• InChIKey: DZSGGHPJAXBSGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16653050
• PubChem SID: 162101791
• PubChem CID: 33678711

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.3410773
• LogD (pH = 7.4): -1.0286729
• Log P: 0.77470887
• Molar Refractivity: 72.0508 cm^3
• Polarizability: 26.597162 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.0060

Product Information

• Purity: 95+%