2-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitrobenzonitrile

• ChemBase ID: 33991
• Molecular Formular: C17H15FN4O2
• Molecular Mass: 326.3250032
• Monoisotopic Mass: 326.11790396
• SMILES: [N+](=O)(c1cc(c(N2CCN(c3ccc(cc3)F)CC2)cc1)C#N)[O-]
• Canonical SMILES: N#Cc1cc(ccc1N1CCN(CC1)c1ccc(cc1)F)[N+](=O)[O-]
• InChI: InChI=1S/C17H15FN4O2/c18-14-1-3-15(4-2-14)20-7-9-21(10-8-20)17-6-5-16(22(23)24)11-13(17)12-19/h1-6,11H,7-10H2
• InChIKey: GLSYQVSCEAQLCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
• IUPAC Traditional name: 2-[4-(4-fluorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
• Synonyms: 2-[4-(4-Fluorophenyl)piperazin-1-yl]-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD04504648
• PubChem SID: 160997298
• PubChem CID: 9281188

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.7577343
• LogD (pH = 7.4): 3.7583046
• Log P: 3.7583117
• Molar Refractivity: 90.2979 cm^3
• Polarizability: 32.236195 Å^3
• Polar Surface Area: 76.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false