1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium

C14H15FNO+ — CID 21333604

IUPAC1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
SMILESCc1ccc(OCC[n+]2ccccc2)c(F)c1
InChIInChI=1S/C14H15FNO/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16/h2-8,11H,9-10H2,1H3/q+1
InChIKeyGJCZOEJRTVVVNI-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.50
Rot. Bonds4

About 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium

1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium (PubChem CID 21333604) has the molecular formula C14H15FNO+ and a molecular weight of 232.28 g/mol. Its IUPAC name is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium.

Molecular Properties

Compound Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
PubChem CID21333604
Molecular FormulaC14H15FNO+
Molecular Weight232.28 g/mol
Exact Mass232.11
IUPAC Name1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium
SMILESCc1ccc(OCC[n+]2ccccc2)c(F)c1
InChIInChI=1S/C14H15FNO/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16/h2-8,11H,9-10H2,1H3/q+1
InChIKeyGJCZOEJRTVVVNI-UHFFFAOYSA-N
XLogP2.50
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.50
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

2-[1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium-4-yl]ethanesulfonic acid
CID 21333655
2-(2-fluoro-4-methylphenoxy)ethanamine
CID 83695309
1-[2-(2-fluoro-4-methylphenoxy)ethyl]-N,N-dimethylpyridin-1-ium-4-amine;2,2,2-trifluoroethaneperoxoic acid
CID 161050479
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-(2-fluoro-4-methylphenoxy)ethyl-trimethylazanium iodide
CID 157057570
2-(2-fluoro-4-methylphenoxy)ethanesulfonic acid
CID 21333677
triethyl-[2-(2-fluoro-4-methylphenoxy)ethyl]phosphanium iodide
CID 157188616
N,N-diethyl-8-(2-fluoro-4-methylphenoxy)octan-1-amine
CID 59873231
ethane;1-(2-fluoro-4-methylphenoxy)-2-methylpropan-2-ol
CID 145227313
2-(2-fluoro-4-methylphenoxy)-1-methylpyridin-1-ium iodide
CID 158708843
2-fluoro-4-methyl-1-propoxybenzene;2,2,2-trifluoroacetate
CID 54317082
1-[4-(2-fluorophenoxy)butoxy]-2-methoxy-4-methylbenzene
CID 2899565

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium?
The IUPAC name of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium (CID 21333604) is 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium.
What is the SMILES notation for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium?
The canonical SMILES for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium is Cc1ccc(OCC[n+]2ccccc2)c(F)c1.
What is the InChIKey of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium?
The InChIKey is GJCZOEJRTVVVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15FNO/c1-12-5-6-14(13(15)11-12)17-10-9-16-7-3-2-4-8-16/h2-8,11H,9-10H2,1H3/q+1.
What are the key properties of 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium?
1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium has a molecular weight of 232.28 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluoro-4-methylphenoxy)ethyl]pyridin-1-ium is sourced from PubChem (CID 21333604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).