2,4-difluoro-1-methylpyridin-1-ium

C6H6F2N+ — CID 169211033

IUPAC2,4-difluoro-1-methylpyridin-1-ium
SMILESC[n+]1ccc(F)cc1F
InChIInChI=1S/C6H6F2N/c1-9-3-2-5(7)4-6(9)8/h2-4H,1H3/q+1
InChIKeyJZCZGWPJUBCGSB-UHFFFAOYSA-N
MW130.12 g/mol
LogP0.79
Rot. Bonds

About 2,4-difluoro-1-methylpyridin-1-ium

2,4-difluoro-1-methylpyridin-1-ium (PubChem CID 169211033) has the molecular formula C6H6F2N+ and a molecular weight of 130.12 g/mol. Its IUPAC name is 2,4-difluoro-1-methylpyridin-1-ium.

Molecular Properties

Compound Name2,4-difluoro-1-methylpyridin-1-ium
PubChem CID169211033
Molecular FormulaC6H6F2N+
Molecular Weight130.12 g/mol
Exact Mass130.05
IUPAC Name2,4-difluoro-1-methylpyridin-1-ium
SMILESC[n+]1ccc(F)cc1F
InChIInChI=1S/C6H6F2N/c1-9-3-2-5(7)4-6(9)8/h2-4H,1H3/q+1
InChIKeyJZCZGWPJUBCGSB-UHFFFAOYSA-N
XLogP0.79
TPSA3.88 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.12
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-1-methylpyridin-1-ium?
The IUPAC name of 2,4-difluoro-1-methylpyridin-1-ium (CID 169211033) is 2,4-difluoro-1-methylpyridin-1-ium.
What is the SMILES notation for 2,4-difluoro-1-methylpyridin-1-ium?
The canonical SMILES for 2,4-difluoro-1-methylpyridin-1-ium is C[n+]1ccc(F)cc1F.
What is the InChIKey of 2,4-difluoro-1-methylpyridin-1-ium?
The InChIKey is JZCZGWPJUBCGSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6F2N/c1-9-3-2-5(7)4-6(9)8/h2-4H,1H3/q+1.
What are the key properties of 2,4-difluoro-1-methylpyridin-1-ium?
2,4-difluoro-1-methylpyridin-1-ium has a molecular weight of 130.12 g/mol, XLogP of 0.79, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-1-methylpyridin-1-ium is sourced from PubChem (CID 169211033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).