2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione

C23H16F3N2O2+ — CID 4545636

IUPAC2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15F3N2O2/c1-14-9-11-28(12-10-14)20-19(21(29)17-7-2-3-8-18(17)22(20)30)27-16-6-4-5-15(13-16)23(24,25)26/h2-13H,1H3/p+1
InChIKeyQQICKZCQERBNLR-UHFFFAOYSA-O
MW409.39 g/mol
LogP4.66
Rot. Bonds3

About 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione

2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (PubChem CID 4545636) has the molecular formula C23H16F3N2O2+ and a molecular weight of 409.39 g/mol. Its IUPAC name is 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
PubChem CID4545636
Molecular FormulaC23H16F3N2O2+
Molecular Weight409.39 g/mol
Exact Mass409.12
IUPAC Name2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
SMILESCc1cc[n+](C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C23H15F3N2O2/c1-14-9-11-28(12-10-14)20-19(21(29)17-7-2-3-8-18(17)22(20)30)27-16-6-4-5-15(13-16)23(24,25)26/h2-13H,1H3/p+1
InChIKeyQQICKZCQERBNLR-UHFFFAOYSA-O
XLogP4.66
TPSA50.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.39
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(3,5-dichloroanilino)-3-(4-methylpyridin-1-ium-1-yl)naphthalene-1,4-dione
CID 19209277
2-chloro-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 1380393
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
2-piperidin-1-yl-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione
CID 3887932
7-methylsulfonyl-6-[3-(trifluoromethyl)anilino]quinazoline-5,8-dione
CID 178179575
1-(3-methylphenyl)-3-phenyl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110595609
2-ethyl-N-[3-(trifluoromethyl)phenyl]aniline
CID 142875759
1-(2,4-dimethylphenyl)-3-(2-methoxyphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110598504
1-N-methyl-4-N-[3-(trifluoromethyl)phenyl]benzene-1,4-diamine
CID 117027255
3-chloro-1-(2-methylphenyl)-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 1186087
1-methyl-3-thiophen-2-yl-4-[3-(trifluoromethyl)anilino]pyrrole-2,5-dione
CID 110590864
3-benzyl-1-[(4-methylphenyl)methyl]-6-[3-(trifluoromethyl)anilino]-1,3,5-triazine-2,4-dione
CID 58578476

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The IUPAC name of 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione (CID 4545636) is 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione.
What is the SMILES notation for 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The canonical SMILES for 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is Cc1cc[n+](C2=C(Nc3cccc(C(F)(F)F)c3)C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
The InChIKey is QQICKZCQERBNLR-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H15F3N2O2/c1-14-9-11-28(12-10-14)20-19(21(29)17-7-2-3-8-18(17)22(20)30)27-16-6-4-5-15(13-16)23(24,25)26/h2-13H,1H3/p+1.
What are the key properties of 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione?
2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione has a molecular weight of 409.39 g/mol, XLogP of 4.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpyridin-1-ium-1-yl)-3-[3-(trifluoromethyl)anilino]naphthalene-1,4-dione is sourced from PubChem (CID 4545636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).