2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium

C14H11FN+ — CID 170066655

IUPAC2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium
SMILESC#Cc1cccc(F)c1-c1cccc[n+]1C
InChIInChI=1S/C14H11FN/c1-3-11-7-6-8-12(15)14(11)13-9-4-5-10-16(13)2/h1,4-10H,2H3/q+1
InChIKeyGJHHDNSFPRLGHC-UHFFFAOYSA-N
MW212.25 g/mol
LogP2.30
Rot. Bonds1

About 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium

2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium (PubChem CID 170066655) has the molecular formula C14H11FN+ and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium
PubChem CID170066655
Molecular FormulaC14H11FN+
Molecular Weight212.25 g/mol
Exact Mass212.09
IUPAC Name2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium
SMILESC#Cc1cccc(F)c1-c1cccc[n+]1C
InChIInChI=1S/C14H11FN/c1-3-11-7-6-8-12(15)14(11)13-9-4-5-10-16(13)2/h1,4-10H,2H3/q+1
InChIKeyGJHHDNSFPRLGHC-UHFFFAOYSA-N
XLogP2.30
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-(2-fluoro-6-methylphenyl)-1-methylpyridin-1-ium
CID 140800379
8-fluoro-2,9,9-trimethyl-1-(1-methylpyridin-1-ium-2-yl)fluorene-4-carbonitrile
CID 154615164
1-methyl-2-(1-methylpyridin-1-ium-2-yl)pyridin-1-ium dichloride
CID 69331009
1-methyl-2,6-bis(1-methylpyridin-1-ium-2-yl)pyridin-1-ium
CID 58150990
6-fluoro-2-iodo-4-methyl-3-(1-methylpyridin-1-ium-2-yl)benzonitrile
CID 170336493
2-[5-[(E)-but-2-en-2-yl]-2-methylphenyl]-1-ethynyl-3-fluorobenzene
CID 155136464
1-methyl-2-(2-methyl-6-pyridin-4-ylphenyl)pyridin-1-ium
CID 176645803
1-ethynyl-5-fluoronaphthalene
CID 86094759
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
4-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzoselenophene-3-carbonitrile
CID 170530576
2-(9-fluoro-4-isocyano-2-methyldibenzofuran-3-yl)-1-methylpyridin-1-ium
CID 154615995
2-fluoro-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzothiophene-3-carbonitrile
CID 170252016

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium (CID 170066655) is 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium is C#Cc1cccc(F)c1-c1cccc[n+]1C.
What is the InChIKey of 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium?
The InChIKey is GJHHDNSFPRLGHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN/c1-3-11-7-6-8-12(15)14(11)13-9-4-5-10-16(13)2/h1,4-10H,2H3/q+1.
What are the key properties of 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium?
2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium has a molecular weight of 212.25 g/mol, XLogP of 2.30, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethynyl-6-fluorophenyl)-1-methylpyridin-1-ium is sourced from PubChem (CID 170066655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).