(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

C22H21FN3O3+ — CID 9398000

IUPAC(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H20FN3O3/c23-20-9-8-17(14-21(20)26(28)29)22(27)25-12-10-24(11-13-25)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1
InChIKeyHZMGGPXQNLQYHL-UHFFFAOYSA-O
MW394.43 g/mol
LogP2.43
Rot. Bonds4

About (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone

(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (PubChem CID 9398000) has the molecular formula C22H21FN3O3+ and a molecular weight of 394.43 g/mol. Its IUPAC name is (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.

Molecular Properties

Compound Name(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
PubChem CID9398000
Molecular FormulaC22H21FN3O3+
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
SMILESO=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2cccc3ccccc23)CC1
InChIInChI=1S/C22H20FN3O3/c23-20-9-8-17(14-21(20)26(28)29)22(27)25-12-10-24(11-13-25)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1
InChIKeyHZMGGPXQNLQYHL-UHFFFAOYSA-O
XLogP2.43
TPSA67.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(3,4-difluorophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397338
(3-methyl-4-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9194142
(4-fluoro-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9226665
2,3-dihydro-1,4-benzodioxin-6-yl-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone
CID 9397346
[4-[(2-nitrophenyl)methyl]piperazin-4-ium-1-yl]-phenylmethanone
CID 4742864
4-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-carbonyl]benzonitrile
CID 9397229
azocan-1-yl-(4-fluoro-3-nitrophenyl)methanone
CID 43215748
[4-[(2,3-dimethoxyphenyl)methyl]piperazin-4-ium-1-yl]-(4-nitrophenyl)methanone
CID 2230762
(3-fluoro-4-methylphenyl)-[4-[(2-methylphenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 9092139
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(4-fluorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 3684044
(4-nitrophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-4-ium-1-yl]methanone
CID 7027641

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The IUPAC name of (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone (CID 9398000) is (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone.
What is the SMILES notation for (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The canonical SMILES for (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is O=C(c1ccc(F)c([N+](=O)[O-])c1)N1CC[NH+](Cc2cccc3ccccc23)CC1.
What is the InChIKey of (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
The InChIKey is HZMGGPXQNLQYHL-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20FN3O3/c23-20-9-8-17(14-21(20)26(28)29)22(27)25-12-10-24(11-13-25)15-18-6-3-5-16-4-1-2-7-19(16)18/h1-9,14H,10-13,15H2/p+1.
What are the key properties of (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone?
(4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone has a molecular weight of 394.43 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-3-nitrophenyl)-[4-(naphthalen-1-ylmethyl)piperazin-4-ium-1-yl]methanone is sourced from PubChem (CID 9398000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).