1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium

C18H19FN3O4+ — CID 6962469

IUPAC1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CCN(c3ccccc3F)CC1)OCO2
InChIInChI=1S/C18H18FN3O4/c19-14-3-1-2-4-15(14)21-7-5-20(6-8-21)11-13-9-17-18(26-12-25-17)10-16(13)22(23)24/h1-4,9-10H,5-8,11-12H2/p+1
InChIKeyNWLSYTXOZRHQNV-UHFFFAOYSA-O
MW360.37 g/mol
LogP1.37
Rot. Bonds4

About 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium

1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium (PubChem CID 6962469) has the molecular formula C18H19FN3O4+ and a molecular weight of 360.37 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium.

Molecular Properties

Compound Name1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
PubChem CID6962469
Molecular FormulaC18H19FN3O4+
Molecular Weight360.37 g/mol
Exact Mass360.14
IUPAC Name1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
SMILESO=[N+]([O-])c1cc2c(cc1C[NH+]1CCN(c3ccccc3F)CC1)OCO2
InChIInChI=1S/C18H18FN3O4/c19-14-3-1-2-4-15(14)21-7-5-20(6-8-21)11-13-9-17-18(26-12-25-17)10-16(13)22(23)24/h1-4,9-10H,5-8,11-12H2/p+1
InChIKeyNWLSYTXOZRHQNV-UHFFFAOYSA-O
XLogP1.37
TPSA69.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 51.37
H-Bond Donors ≤ 51
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

1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
1-benzyl-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine-1,4-diium
CID 7439806
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-(2-fluorophenyl)-4-[(4-phenylphenyl)methyl]piperazin-4-ium
CID 7047568
4-(4-fluorophenyl)-1-[(6-nitro-1,3-benzodioxol-5-yl)methyl]-1,2,3,6-tetrahydropyridin-1-ium
CID 7443865
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]-5-methylfuran-2-carboxylate
CID 42185100
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
CID 9340195
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
4-[[4-(2-fluorophenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 7013726
4-nitro-3-[(4-phenylpiperazin-1-ium-1-yl)methyl]phenolate
CID 7308060
1-(2-fluorophenyl)-4-[(3-fluorophenyl)methyl]piperazin-4-ium
CID 2173520

Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The IUPAC name of 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium (CID 6962469) is 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium.
What is the SMILES notation for 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The canonical SMILES for 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium is O=[N+]([O-])c1cc2c(cc1C[NH+]1CCN(c3ccccc3F)CC1)OCO2.
What is the InChIKey of 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
The InChIKey is NWLSYTXOZRHQNV-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18FN3O4/c19-14-3-1-2-4-15(14)21-7-5-20(6-8-21)11-13-9-17-18(26-12-25-17)10-16(13)22(23)24/h1-4,9-10H,5-8,11-12H2/p+1.
What are the key properties of 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium?
1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium has a molecular weight of 360.37 g/mol, XLogP of 1.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-4-[(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium is sourced from PubChem (CID 6962469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).