2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium

C13H11ClF3N2O+ — CID 123245448

IUPAC2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium
SMILESCOc1c[n+](C)c(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H11ClF3N2O/c1-19-7-10(20-2)9(5-12(19)14)8-3-4-11(18-6-8)13(15,16)17/h3-7H,1-2H3/q+1
InChIKeyXYZYUQFPKLYDGF-UHFFFAOYSA-N
MW303.69 g/mol
LogP3.25
Rot. Bonds2

About 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium

2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium (PubChem CID 123245448) has the molecular formula C13H11ClF3N2O+ and a molecular weight of 303.69 g/mol. Its IUPAC name is 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium.

Molecular Properties

Compound Name2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium
PubChem CID123245448
Molecular FormulaC13H11ClF3N2O+
Molecular Weight303.69 g/mol
Exact Mass303.05
IUPAC Name2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium
SMILESCOc1c[n+](C)c(Cl)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C13H11ClF3N2O/c1-19-7-10(20-2)9(5-12(19)14)8-3-4-11(18-6-8)13(15,16)17/h3-7H,1-2H3/q+1
InChIKeyXYZYUQFPKLYDGF-UHFFFAOYSA-N
XLogP3.25
TPSA26.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.69
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

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2-Chloro-5-(1-methyl-pyrrolidin-2-ylmethoxy)-3-(2-pyridin-4-yl-ethyl)-pyridine
CID 10426859
2-Chloro-5-(1-methyl-azetidin-2-ylmethoxy)-3-(2-pyridin-4-yl-vinyl)-pyridine
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2-Chloro-5-(1-methyl-pyrrolidin-2-ylmethoxy)-3-(2-pyridin-2-yl-vinyl)-pyridine
CID 10947475
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-pyridin-3-ylpyridine
CID 11161698
2-chloro-3-(6-fluoro-3-pyridinyl)-5-[[(2S)-pyrrolidin-2-yl]methoxy]pyridine
CID 11197577
5-[[(2S)-azetidin-2-yl]methoxy]-2-chloro-3-(6-fluoro-3-pyridinyl)pyridine
CID 11231683

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium?
The IUPAC name of 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium (CID 123245448) is 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium.
What is the SMILES notation for 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium?
The canonical SMILES for 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium is COc1c[n+](C)c(Cl)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium?
The InChIKey is XYZYUQFPKLYDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N2O/c1-19-7-10(20-2)9(5-12(19)14)8-3-4-11(18-6-8)13(15,16)17/h3-7H,1-2H3/q+1.
What are the key properties of 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium?
2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium has a molecular weight of 303.69 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-1-methyl-4-[6-(trifluoromethyl)-3-pyridinyl]pyridin-1-ium is sourced from PubChem (CID 123245448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).