1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium

C21H19FNO2+ — CID 8827451

IUPAC1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium
SMILESCc1cc[n+](Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C21H19FNO2/c1-15-7-9-23(10-8-15)13-17-11-19(22)12-18-14-24-21(25-20(17)18)16-5-3-2-4-6-16/h2-12,21H,13-14H2,1H3/q+1/t21-/m1/s1
InChIKeyZODBEKPDKDSPCO-OAQYLSRUSA-N
MW336.39 g/mol
LogP4.08
Rot. Bonds3

About 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium

1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium (PubChem CID 8827451) has the molecular formula C21H19FNO2+ and a molecular weight of 336.39 g/mol. Its IUPAC name is 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium.

Molecular Properties

Compound Name1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium
PubChem CID8827451
Molecular FormulaC21H19FNO2+
Molecular Weight336.39 g/mol
Exact Mass336.14
IUPAC Name1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium
SMILESCc1cc[n+](Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1
InChIInChI=1S/C21H19FNO2/c1-15-7-9-23(10-8-15)13-17-11-19(22)12-18-14-24-21(25-20(17)18)16-5-3-2-4-6-16/h2-12,21H,13-14H2,1H3/q+1/t21-/m1/s1
InChIKeyZODBEKPDKDSPCO-OAQYLSRUSA-N
XLogP4.08
TPSA22.34 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium?
The IUPAC name of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium (CID 8827451) is 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium.
What is the SMILES notation for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium?
The canonical SMILES for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium is Cc1cc[n+](Cc2cc(F)cc3c2O[C@H](c2ccccc2)OC3)cc1.
What is the InChIKey of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium?
The InChIKey is ZODBEKPDKDSPCO-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H19FNO2/c1-15-7-9-23(10-8-15)13-17-11-19(22)12-18-14-24-21(25-20(17)18)16-5-3-2-4-6-16/h2-12,21H,13-14H2,1H3/q+1/t21-/m1/s1.
What are the key properties of 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium?
1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium has a molecular weight of 336.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-6-fluoro-2-phenyl-4H-1,3-benzodioxin-8-yl]methyl]-4-methylpyridin-1-ium is sourced from PubChem (CID 8827451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).