3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile

C17H15FN4O2 — CID 133477894

IUPAC3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H15FN4O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)17-11-13(12-19)1-6-16(17)22(23)24/h1-6,11H,7-10H2
InChIKeyRBXIOSXEKSIWQN-UHFFFAOYSA-N
MW326.33 g/mol
LogP2.93
Rot. Bonds3

About 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile

3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile (PubChem CID 133477894) has the molecular formula C17H15FN4O2 and a molecular weight of 326.33 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile.

Molecular Properties

Compound Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
PubChem CID133477894
Molecular FormulaC17H15FN4O2
Molecular Weight326.33 g/mol
Exact Mass326.12
IUPAC Name3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile
SMILESN#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C17H15FN4O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)17-11-13(12-19)1-6-16(17)22(23)24/h1-6,11H,7-10H2
InChIKeyRBXIOSXEKSIWQN-UHFFFAOYSA-N
XLogP2.93
TPSA73.41 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.33
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-3-piperazin-1-ylbenzonitrile
CID 112694733
4-nitro-3-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]benzonitrile
CID 133478173
3-fluoro-4-[4-(3-morpholin-4-yl-4-nitrophenyl)piperazine-1-carbonyl]benzonitrile
CID 2968393
3-(3-hydroxypiperidin-1-yl)-4-nitrobenzonitrile
CID 112694726
3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-nitrobenzonitrile
CID 104713980
3-[4-(2-aminoethyl)piperidin-1-yl]-4-nitrobenzonitrile
CID 104713918
3-[4-(2-morpholin-4-ylacetyl)piperazin-1-yl]-4-nitrobenzonitrile
CID 133478994
3-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-4-nitrobenzonitrile
CID 133478256
3-(4-fluoroanilino)-4-nitrobenzonitrile
CID 118938253
1-(4-fluorophenyl)sulfonyl-4-(4-nitro-3-pyrrolidin-1-ylphenyl)piperazine
CID 2950180
4-nitro-3-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]benzonitrile
CID 133478631
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile?
The IUPAC name of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile (CID 133477894) is 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile.
What is the SMILES notation for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile?
The canonical SMILES for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile is N#Cc1ccc([N+](=O)[O-])c(N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile?
The InChIKey is RBXIOSXEKSIWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O2/c18-14-2-4-15(5-3-14)20-7-9-21(10-8-20)17-11-13(12-19)1-6-16(17)22(23)24/h1-6,11H,7-10H2.
What are the key properties of 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile?
3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile has a molecular weight of 326.33 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-fluorophenyl)piperazin-1-yl]-4-nitrobenzonitrile is sourced from PubChem (CID 133477894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).