2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium

C20H17FNO+ — CID 160680313

IUPAC2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILESCc1cc2oc3c(C)c(F)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C20H17FNO/c1-12-10-19-16(11-15(12)18-6-4-5-9-22(18)3)14-7-8-17(21)13(2)20(14)23-19/h4-11H,1-3H3/q+1
InChIKeyCTQBGVPWXNLLTR-UHFFFAOYSA-N
MW306.36 g/mol
LogP4.83
Rot. Bonds1

About 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium

2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium (PubChem CID 160680313) has the molecular formula C20H17FNO+ and a molecular weight of 306.36 g/mol. Its IUPAC name is 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
PubChem CID160680313
Molecular FormulaC20H17FNO+
Molecular Weight306.36 g/mol
Exact Mass306.13
IUPAC Name2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium
SMILESCc1cc2oc3c(C)c(F)ccc3c2cc1-c1cccc[n+]1C
InChIInChI=1S/C20H17FNO/c1-12-10-19-16(11-15(12)18-6-4-5-9-22(18)3)14-7-8-17(21)13(2)20(14)23-19/h4-11H,1-3H3/q+1
InChIKeyCTQBGVPWXNLLTR-UHFFFAOYSA-N
XLogP4.83
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 54.83
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

4-fluoro-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170250705
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[7-fluoro-3-methyl-8-(2-methyl-4-phenylphenyl)dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 164849679
4-cyclohexyl-7-methyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170252771
8-methyl-3-(2-methylpropyl)-7-(1-methylpyridin-1-ium-2-yl)dibenzofuran-4-carbonitrile
CID 170252600
5,12-dimethyl-13-(1-methylpyridin-1-ium-2-yl)-8,16-dioxa-6-azatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 140828100
1,4-dimethyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-8-yl)pyridin-1-ium
CID 157313577
6,7-dimethyl-8-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170251162
2-[7-fluoro-3-methyl-6-[3-methyl-4-(4-methylphenyl)phenyl]dibenzofuran-4-yl]-1-methylpyridin-1-ium
CID 167357440
2-(6-dibenzofuran-3-yl-7-fluoro-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 164849736
2-(2,4-dimethylphenyl)-7-methyl-6-(1-methylpyridin-1-ium-2-yl)dibenzofuran-3-carbonitrile
CID 170253426
2-(7-isocyano-3-methyl-8-propan-2-yldibenzofuran-2-yl)-1-methylpyridin-1-ium
CID 154615260

Frequently Asked Questions

What is the IUPAC name of 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The IUPAC name of 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium (CID 160680313) is 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium.
What is the SMILES notation for 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The canonical SMILES for 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium is Cc1cc2oc3c(C)c(F)ccc3c2cc1-c1cccc[n+]1C.
What is the InChIKey of 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
The InChIKey is CTQBGVPWXNLLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FNO/c1-12-10-19-16(11-15(12)18-6-4-5-9-22(18)3)14-7-8-17(21)13(2)20(14)23-19/h4-11H,1-3H3/q+1.
What are the key properties of 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium?
2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium has a molecular weight of 306.36 g/mol, XLogP of 4.83, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-fluoro-3,6-dimethyldibenzofuran-2-yl)-1-methylpyridin-1-ium is sourced from PubChem (CID 160680313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).