2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

C18H23FN+ — CID 167365495

IUPAC2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)C)c(F)cc2C)[n+](C)c1
InChIInChI=1S/C18H23FN/c1-12-7-8-17(20(6)11-12)14-10-15(18(3,4)5)16(19)9-13(14)2/h7-11H,1-6H3/q+1/i1D3
InChIKeyXFAPVKOXUYOJOK-FIBGUPNXSA-N
MW275.41 g/mol
LogP4.23
Rot. Bonds2

About 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium

2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (PubChem CID 167365495) has the molecular formula C18H23FN+ and a molecular weight of 275.41 g/mol. Its IUPAC name is 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.

Molecular Properties

Compound Name2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
PubChem CID167365495
Molecular FormulaC18H23FN+
Molecular Weight275.41 g/mol
Exact Mass275.20
IUPAC Name2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
SMILES[2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)C)c(F)cc2C)[n+](C)c1
InChIInChI=1S/C18H23FN/c1-12-7-8-17(20(6)11-12)14-10-15(18(3,4)5)16(19)9-13(14)2/h7-11H,1-6H3/q+1/i1D3
InChIKeyXFAPVKOXUYOJOK-FIBGUPNXSA-N
XLogP4.23
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.41
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 167365672
2-[4-tert-butyl-1-methyl-6-(trideuteriomethyl)naphthalen-2-yl]-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162132165
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 140677194
2-(4-tert-butyl-2-methylphenyl)-1,5-dimethylpyridin-1-ium
CID 123976026
5-tert-butyl-1-methyl-4-(2-methylbutan-2-yl)-2-[2-methyl-4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 155760219
[6-(4-tert-butyl-5-fluoro-2-methylphenyl)-1,4-dimethylpyridin-1-ium-3-yl]-trimethylsilane
CID 171724066
2-(2,5-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,6-dimethylphenyl)-1,5-dimethylpyridin-1-ium;2-(2,5-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium;2-(2,6-dimethylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium
CID 162184943
4-[4-methyl-5-[1-methyl-5-(trideuteriomethyl)pyridin-1-ium-2-yl]-2-(trideuteriomethyl)phenyl]benzonitrile
CID 166043921
1-methyl-2-[2-methyl-4-(trideuteriomethyl)phenyl]-5-[4-(trideuteriomethyl)phenyl]pyridin-1-ium
CID 167346400
4-tert-butyl-1-methyl-2-[2-methyl-5-(trideuteriomethyl)-4-(trifluoromethyl)phenyl]-5-(trideuteriomethyl)pyridin-1-ium
CID 169309125
5-tert-butyl-1-methyl-2-[2-methyl-4-(trideuteriomethyl)-5-[2-(trideuteriomethyl)phenyl]phenyl]pyridin-1-ium
CID 167358052
5-tert-butyl-2-(4-fluoro-2-methylphenyl)-4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-1-methylpyridin-1-ium
CID 172534914

Frequently Asked Questions

What is the IUPAC name of 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The IUPAC name of 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium (CID 167365495) is 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium.
What is the SMILES notation for 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The canonical SMILES for 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is [2H]C([2H])([2H])c1ccc(-c2cc(C(C)(C)C)c(F)cc2C)[n+](C)c1.
What is the InChIKey of 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
The InChIKey is XFAPVKOXUYOJOK-FIBGUPNXSA-N. The full InChI is InChI=1S/C18H23FN/c1-12-7-8-17(20(6)11-12)14-10-15(18(3,4)5)16(19)9-13(14)2/h7-11H,1-6H3/q+1/i1D3.
What are the key properties of 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium?
2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium has a molecular weight of 275.41 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-tert-butyl-4-fluoro-2-methylphenyl)-1-methyl-5-(trideuteriomethyl)pyridin-1-ium is sourced from PubChem (CID 167365495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).