2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

C23H22F2NO+ — CID 147787455

IUPAC2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C23H22F2NO/c1-12(2)15-6-9-19(26(5)11-15)20-13(3)10-18(25)21-16-7-8-17(24)14(4)22(16)27-23(20)21/h6-12H,1-5H3/q+1
InChIKeyKIBVJRURVZSVJB-UHFFFAOYSA-N
MW366.43 g/mol
LogP6.10
Rot. Bonds2

About 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium

2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (PubChem CID 147787455) has the molecular formula C23H22F2NO+ and a molecular weight of 366.43 g/mol. Its IUPAC name is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.

Molecular Properties

Compound Name2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
PubChem CID147787455
Molecular FormulaC23H22F2NO+
Molecular Weight366.43 g/mol
Exact Mass366.17
IUPAC Name2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
SMILESCc1cc(F)c2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C
InChIInChI=1S/C23H22F2NO/c1-12(2)15-6-9-19(26(5)11-15)20-13(3)10-18(25)21-16-7-8-17(24)14(4)22(16)27-23(20)21/h6-12H,1-5H3/q+1
InChIKeyKIBVJRURVZSVJB-UHFFFAOYSA-N
XLogP6.10
TPSA17.02 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.43
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium with MolForge

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Related Compounds

2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464296
2-(1,7-difluoro-3,8-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 153464375
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4,5-trimethylpyridin-1-ium
CID 153464606
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1,4-dimethylpyridin-1-ium
CID 146694721
2-(7,9-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-4-propan-2-ylpyridin-1-ium
CID 153164988
2,4-difluoro-3,7-dimethyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 153464295
2-(7-fluoro-3-methyl-6-phenanthren-9-yldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium
CID 169077060
2-(7-fluoro-3,6-dimethyldibenzofuran-4-yl)-1,5-dimethyl-4-propan-2-ylpyridin-1-ium
CID 153464470
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-methylpyridin-1-ium
CID 153003317
2-deuterio-7-methyl-8-(1-methyl-5-propan-2-ylpyridin-1-ium-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 140906415
2,5-difluoro-7-methyl-8-[1-methyl-5-(2-methylphenyl)pyridin-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 153464396

Frequently Asked Questions

What is the IUPAC name of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The IUPAC name of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium (CID 147787455) is 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium.
What is the SMILES notation for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The canonical SMILES for 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium is Cc1cc(F)c2c(oc3c(C)c(F)ccc32)c1-c1ccc(C(C)C)c[n+]1C.
What is the InChIKey of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
The InChIKey is KIBVJRURVZSVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2NO/c1-12(2)15-6-9-19(26(5)11-15)20-13(3)10-18(25)21-16-7-8-17(24)14(4)22(16)27-23(20)21/h6-12H,1-5H3/q+1.
What are the key properties of 2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium?
2-(1,7-difluoro-3,6-dimethyldibenzofuran-4-yl)-1-methyl-5-propan-2-ylpyridin-1-ium has a molecular weight of 366.43 g/mol, XLogP of 6.10, 2 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-methyl-5-propan-2-ylpyridin-1-ium is sourced from PubChem (CID 147787455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).