1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium

C13H11F6N2+ — CID 59757557

IUPAC1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium
SMILESCn1c(C(F)(F)F)cc(C(F)(F)F)c1-c1cccc[n+]1C
InChIInChI=1S/C13H11F6N2/c1-20-6-4-3-5-9(20)11-8(12(14,15)16)7-10(21(11)2)13(17,18)19/h3-7H,1-2H3/q+1
InChIKeyNSNJAAHYTKXJTI-UHFFFAOYSA-N
MW309.23 g/mol
LogP3.55
Rot. Bonds1

About 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium

1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium (PubChem CID 59757557) has the molecular formula C13H11F6N2+ and a molecular weight of 309.23 g/mol. Its IUPAC name is 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium.

Molecular Properties

Compound Name1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium
PubChem CID59757557
Molecular FormulaC13H11F6N2+
Molecular Weight309.23 g/mol
Exact Mass309.08
IUPAC Name1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium
SMILESCn1c(C(F)(F)F)cc(C(F)(F)F)c1-c1cccc[n+]1C
InChIInChI=1S/C13H11F6N2/c1-20-6-4-3-5-9(20)11-8(12(14,15)16)7-10(21(11)2)13(17,18)19/h3-7H,1-2H3/q+1
InChIKeyNSNJAAHYTKXJTI-UHFFFAOYSA-N
XLogP3.55
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
2,4,6-tris(1-methylpyridin-1-ium-2-yl)-1,3,5-triazine triiodide
CID 153315437
9-methyl-3-[1-methyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-3-yl]carbazole
CID 58435192
9-methyl-7-(trifluoromethyl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 159059283
1-fluoro-7,9-dimethyl-8-(1-methylpyridin-1-ium-2-yl)-2-phenylcarbazole
CID 167365786
4-methyl-1-phenyl-2-(trifluoromethyl)pyrrole
CID 123412423
6-[1,4-dimethyl-6-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium-2-yl]-2,3,5,7-tetramethylimidazo[1,2-a]imidazole
CID 140944313
2,9,9,10-tetramethyl-3-(1-methylpyridin-1-ium-2-yl)acridine
CID 140839461
4-(methoxymethyl)-1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 169313124
2-[2,6-dimethyl-4-(trideuteriomethyl)phenyl]-1-methylpyridin-1-ium
CID 157062899
1-methyl-2-(1,3,6-trimethyl-2,3-dihydro-1H-inden-5-yl)pyridin-1-ium
CID 177074990
1-methyl-2-(2-methylsulfanylphenyl)pyridin-1-ium
CID 59187657

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium?
The IUPAC name of 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium (CID 59757557) is 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium.
What is the SMILES notation for 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium?
The canonical SMILES for 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium is Cn1c(C(F)(F)F)cc(C(F)(F)F)c1-c1cccc[n+]1C.
What is the InChIKey of 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium?
The InChIKey is NSNJAAHYTKXJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F6N2/c1-20-6-4-3-5-9(20)11-8(12(14,15)16)7-10(21(11)2)13(17,18)19/h3-7H,1-2H3/q+1.
What are the key properties of 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium?
1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium has a molecular weight of 309.23 g/mol, XLogP of 3.55, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[1-methyl-3,5-bis(trifluoromethyl)pyrrol-2-yl]pyridin-1-ium is sourced from PubChem (CID 59757557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).