2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide

C13H13FINO — CID 158708843

IUPAC2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide
SMILESCc1ccc(Oc2cccc[n+]2C)c(F)c1.[I-]
InChIInChI=1S/C13H13FNO.HI/c1-10-6-7-12(11(14)9-10)16-13-5-3-4-8-15(13)2;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyJONVSSMYBBHQTI-UHFFFAOYSA-M
MW345.16 g/mol
LogP-0.25
Rot. Bonds2

About 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide

2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide (PubChem CID 158708843) has the molecular formula C13H13FINO and a molecular weight of 345.16 g/mol. Its IUPAC name is 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide.

Molecular Properties

Compound Name2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide
PubChem CID158708843
Molecular FormulaC13H13FINO
Molecular Weight345.16 g/mol
Exact Mass345.00
IUPAC Name2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide
SMILESCc1ccc(Oc2cccc[n+]2C)c(F)c1.[I-]
InChIInChI=1S/C13H13FNO.HI/c1-10-6-7-12(11(14)9-10)16-13-5-3-4-8-15(13)2;/h3-9H,1-2H3;1H/q+1;/p-1
InChIKeyJONVSSMYBBHQTI-UHFFFAOYSA-M
XLogP-0.25
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.16
LogP ≤ 5-0.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-2-(2-methylphenoxy)pyridin-1-ium
CID 147396926
1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
CID 21333604
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-(2,4-difluorophenoxy)-4-methylaniline
CID 10105468
1-[2-(chloromethyl)-4-methylphenoxy]-2,4-difluorobenzene
CID 114054766
1-[4-(2-bromo-4-methylphenoxy)-3-fluorophenyl]ethanone
CID 28602673
[2-(2-fluorophenoxy)-5-methylphenyl]methanol
CID 114054543
[2-(2,4-difluorophenoxy)-5-methylphenyl]methanamine
CID 114016683
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-difluorophosphoryloxy-2-fluoro-4-methylbenzene
CID 87221961
1-(2-fluoro-4-methylphenoxy)ethanol
CID 134488224
2-(2,4-difluorophenoxy)-N'-hydroxy-5-methylbenzenecarboximidamide
CID 107930131

Frequently Asked Questions

What is the IUPAC name of 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide?
The IUPAC name of 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide (CID 158708843) is 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide.
What is the SMILES notation for 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide?
The canonical SMILES for 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide is Cc1ccc(Oc2cccc[n+]2C)c(F)c1.[I-].
What is the InChIKey of 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide?
The InChIKey is JONVSSMYBBHQTI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H13FNO.HI/c1-10-6-7-12(11(14)9-10)16-13-5-3-4-8-15(13)2;/h3-9H,1-2H3;1H/q+1;/p-1.
What are the key properties of 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide?
2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide has a molecular weight of 345.16 g/mol, XLogP of -0.25, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide is sourced from PubChem (CID 158708843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).