1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid

C9H12F4NO3S+ — CID 6329326

IUPAC1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid
SMILESCc1cc(C)[n+](F)c(C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H11FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;
InChIKeyPRIGFEJKMMRJSF-UHFFFAOYSA-N
MW290.26 g/mol
LogP2.03
Rot. Bonds

About 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid

1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid (PubChem CID 6329326) has the molecular formula C9H12F4NO3S+ and a molecular weight of 290.26 g/mol. Its IUPAC name is 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid
PubChem CID6329326
Molecular FormulaC9H12F4NO3S+
Molecular Weight290.26 g/mol
Exact Mass290.05
IUPAC Name1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid
SMILESCc1cc(C)[n+](F)c(C)c1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C8H11FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;
InChIKeyPRIGFEJKMMRJSF-UHFFFAOYSA-N
XLogP2.03
TPSA58.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid?
The IUPAC name of 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid (CID 6329326) is 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid.
What is the SMILES notation for 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid?
The canonical SMILES for 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid is Cc1cc(C)[n+](F)c(C)c1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid?
The InChIKey is PRIGFEJKMMRJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN.CHF3O3S/c1-6-4-7(2)10(9)8(3)5-6;2-1(3,4)8(5,6)7/h4-5H,1-3H3;(H,5,6,7)/q+1;.
What are the key properties of 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid?
1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid has a molecular weight of 290.26 g/mol, XLogP of 2.03, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2,4,6-trimethylpyridin-1-ium;trifluoromethanesulfonic acid is sourced from PubChem (CID 6329326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).