3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde

C17H16F3N4O3+ — CID 9184212

IUPAC3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)13-2-4-16(21-10-13)23-7-5-22(6-8-23)14-3-1-12(11-25)9-15(14)24(26)27/h1-4,9-11H,5-8H2/p+1
InChIKeyFEGWIZRYJCJYEI-UHFFFAOYSA-O
MW381.33 g/mol
LogP2.57
Rot. Bonds4

About 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde

3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde (PubChem CID 9184212) has the molecular formula C17H16F3N4O3+ and a molecular weight of 381.33 g/mol. Its IUPAC name is 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde.

Molecular Properties

Compound Name3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
PubChem CID9184212
Molecular FormulaC17H16F3N4O3+
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde
SMILESO=Cc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15F3N4O3/c18-17(19,20)13-2-4-16(21-10-13)23-7-5-22(6-8-23)14-3-1-12(11-25)9-15(14)24(26)27/h1-4,9-11H,5-8H2/p+1
InChIKeyFEGWIZRYJCJYEI-UHFFFAOYSA-O
XLogP2.57
TPSA80.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-nitro-4-(4-pyridin-1-ium-2-ylpiperazin-1-yl)benzaldehyde
CID 9311020
4-(4-acetylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 4742293
2-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]pyrimidine
CID 4811422
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 2775753
1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidine
CID 160638927
4-(4-ethylpiperazin-1-yl)-3-nitrobenzaldehyde
CID 39118723
1-[2-nitro-4-(trifluoromethyl)phenyl]azonane
CID 58180864
4-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 9111963
(3-methyl-4-nitrophenyl)-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]methanone
CID 8504178
4-[4-(2-hydroxyethyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 39118726
4-[4-(3-methylphenyl)piperazin-1-yl]-3-nitrobenzaldehyde
CID 27306791
4-[2-nitro-4-(trifluoromethyl)phenyl]thiomorpholine
CID 2732236

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde?
The IUPAC name of 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde (CID 9184212) is 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde.
What is the SMILES notation for 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde?
The canonical SMILES for 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde is O=Cc1ccc(N2CCN(c3ccc(C(F)(F)F)c[nH+]3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde?
The InChIKey is FEGWIZRYJCJYEI-UHFFFAOYSA-O. The full InChI is InChI=1S/C17H15F3N4O3/c18-17(19,20)13-2-4-16(21-10-13)23-7-5-22(6-8-23)14-3-1-12(11-25)9-15(14)24(26)27/h1-4,9-11H,5-8H2/p+1.
What are the key properties of 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde?
3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde has a molecular weight of 381.33 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-yl]benzaldehyde is sourced from PubChem (CID 9184212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).