2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium

C21H18F2NO+ — CID 146694721

IUPAC2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)cc(F)c3c2oc2c(C)c(F)ccc23)c1
InChIInChI=1S/C21H18F2NO/c1-11-7-8-24(4)17(9-11)18-12(2)10-16(23)19-14-5-6-15(22)13(3)20(14)25-21(18)19/h5-10H,1-4H3/q+1
InChIKeyUCFBHDVSAOUHPB-UHFFFAOYSA-N
MW338.38 g/mol
LogP5.28
Rot. Bonds1

About 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium

2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium (PubChem CID 146694721) has the molecular formula C21H18F2NO+ and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
PubChem CID146694721
Molecular FormulaC21H18F2NO+
Molecular Weight338.38 g/mol
Exact Mass338.14
IUPAC Name2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
SMILESCc1cc[n+](C)c(-c2c(C)cc(F)c3c2oc2c(C)c(F)ccc23)c1
InChIInChI=1S/C21H18F2NO/c1-11-7-8-24(4)17(9-11)18-12(2)10-16(23)19-14-5-6-15(22)13(3)20(14)25-21(18)19/h5-10H,1-4H3/q+1
InChIKeyUCFBHDVSAOUHPB-UHFFFAOYSA-N
XLogP5.28
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.38
LogP ≤ 55.28
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-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606
2-(1,7-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7,9-difluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3,8-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium;2-(7-fluoro-3-methyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 159104702
2-[7-fluoro-1,3-dimethyl-6-(4-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849762
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 147787455
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
2-[7-fluoro-3-methyl-6-(3-phenylphenyl)dibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 164849884
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 153003317
2-[6-(10-deuteriophenanthren-9-yl)-7-fluoro-3-methyldibenzofuran-4-yl]-1,4-dimethylpyridin-1-ium
CID 169077066
2-(1,7-difluoro-3-methyl-6-phenyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464345
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
6-(1,4-dimethylpyridin-1-ium-2-yl)-3,7-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-carbonitrile
CID 162505967
2-(1-fluoro-6-isocyano-3-methyldibenzofuran-4-yl)-1-methylpyridin-1-ium
CID 154615213

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?
The IUPAC name of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium (CID 146694721) is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium.
What is the SMILES notation for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?
The canonical SMILES for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium is Cc1cc[n+](C)c(-c2c(C)cc(F)c3c2oc2c(C)c(F)ccc23)c1.
What is the InChIKey of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?
The InChIKey is UCFBHDVSAOUHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2NO/c1-11-7-8-24(4)17(9-11)18-12(2)10-16(23)19-14-5-6-15(22)13(3)20(14)25-21(18)19/h5-10H,1-4H3/q+1.
What are the key properties of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium?
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium has a molecular weight of 338.38 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium is sourced from PubChem (CID 146694721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).