1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium

C15H17FN3O2S+ — CID 6937403

IUPAC1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C15H16FN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2/p+1
InChIKeyFWHXEZAFPLDGBT-UHFFFAOYSA-O
MW322.38 g/mol
LogP1.70
Rot. Bonds4

About 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium

1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium (PubChem CID 6937403) has the molecular formula C15H17FN3O2S+ and a molecular weight of 322.38 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium
PubChem CID6937403
Molecular FormulaC15H17FN3O2S+
Molecular Weight322.38 g/mol
Exact Mass322.10
IUPAC Name1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)s1
InChIInChI=1S/C15H16FN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2/p+1
InChIKeyFWHXEZAFPLDGBT-UHFFFAOYSA-O
XLogP1.70
TPSA50.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium (CID 6937403) is 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium is O=[N+]([O-])c1ccc(C[NH+]2CCN(c3ccc(F)cc3)CC2)s1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium?
The InChIKey is FWHXEZAFPLDGBT-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H16FN3O2S/c16-12-1-3-13(4-2-12)18-9-7-17(8-10-18)11-14-5-6-15(22-14)19(20)21/h1-6H,7-11H2/p+1.
What are the key properties of 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium?
1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium has a molecular weight of 322.38 g/mol, XLogP of 1.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[(5-nitrothiophen-2-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 6937403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).