1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium

C18H21FN3O3+ — CID 9340195

IUPAC1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20FN3O3/c1-25-18-7-6-15(19)12-14(18)13-20-8-10-21(11-9-20)16-4-2-3-5-17(16)22(23)24/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyWLASZHWZHRFDRY-UHFFFAOYSA-O
MW346.38 g/mol
LogP1.65
Rot. Bonds5

About 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium (PubChem CID 9340195) has the molecular formula C18H21FN3O3+ and a molecular weight of 346.38 g/mol. Its IUPAC name is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
PubChem CID9340195
Molecular FormulaC18H21FN3O3+
Molecular Weight346.38 g/mol
Exact Mass346.16
IUPAC Name1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium
SMILESCOc1ccc(F)cc1C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H20FN3O3/c1-25-18-7-6-15(19)12-14(18)13-20-8-10-21(11-9-20)16-4-2-3-5-17(16)22(23)24/h2-7,12H,8-11,13H2,1H3/p+1
InChIKeyWLASZHWZHRFDRY-UHFFFAOYSA-O
XLogP1.65
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 51.65
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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Related Compounds

1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(3-nitropyridin-1-ium-2-yl)piperazin-1-ium
CID 9340225
1-[(4,5-dimethoxy-2-nitrophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6975714
2-methoxy-6-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-4-nitrophenolate
CID 7440633
2-fluoro-6-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-4-ium-1-yl]benzonitrile
CID 9026799
1-benzyl-4-(2-nitrophenyl)piperazin-1-ium
CID 7923019
1-(2-methoxyphenyl)-4-[(3-nitrophenyl)methyl]piperazin-4-ium
CID 6928608
(2R)-2-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1,4-diium-1-yl]-N-(2-nitrophenyl)propanamide
CID 9436379
1-(2-fluorophenyl)-4-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-4-ium
CID 6944337
4-[[4-(2-chlorophenyl)piperazin-1-ium-1-yl]methyl]-2-methoxy-6-nitrophenolate
CID 6983014
1-[(2,4-difluorophenyl)methyl]-4-(2-fluorophenyl)piperazin-1-ium
CID 6939728
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-[(2-methyl-3-nitrophenyl)methyl]piperazine
CID 112839729
2-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]benzoate
CID 42185128

Frequently Asked Questions

What is the IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium?
The IUPAC name of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium (CID 9340195) is 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium.
What is the SMILES notation for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium?
The canonical SMILES for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium is COc1ccc(F)cc1C[NH+]1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium?
The InChIKey is WLASZHWZHRFDRY-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20FN3O3/c1-25-18-7-6-15(19)12-14(18)13-20-8-10-21(11-9-20)16-4-2-3-5-17(16)22(23)24/h2-7,12H,8-11,13H2,1H3/p+1.
What are the key properties of 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium?
1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium has a molecular weight of 346.38 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-fluoro-2-methoxyphenyl)methyl]-4-(2-nitrophenyl)piperazin-1-ium is sourced from PubChem (CID 9340195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).