1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate

C9H10F5NO3S — CID 14912309

IUPAC1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cc(C)[n+](F)c(CF)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10F2N.CHF3O3S/c1-6-3-7(2)11(10)8(4-6)5-9;2-1(3,4)8(5,6)7/h3-4H,5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyTWDGSZHGOXNSEG-UHFFFAOYSA-M
MW307.24 g/mol
LogP1.84
Rot. Bonds1

About 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate

1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate (PubChem CID 14912309) has the molecular formula C9H10F5NO3S and a molecular weight of 307.24 g/mol. Its IUPAC name is 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate
PubChem CID14912309
Molecular FormulaC9H10F5NO3S
Molecular Weight307.24 g/mol
Exact Mass307.03
IUPAC Name1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate
SMILESCc1cc(C)[n+](F)c(CF)c1.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H10F2N.CHF3O3S/c1-6-3-7(2)11(10)8(4-6)5-9;2-1(3,4)8(5,6)7/h3-4H,5H2,1-2H3;(H,5,6,7)/q+1;/p-1
InChIKeyTWDGSZHGOXNSEG-UHFFFAOYSA-M
XLogP1.84
TPSA61.08 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.24
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate 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-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The IUPAC name of 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate (CID 14912309) is 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate.
What is the SMILES notation for 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The canonical SMILES for 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate is Cc1cc(C)[n+](F)c(CF)c1.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate?
The InChIKey is TWDGSZHGOXNSEG-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H10F2N.CHF3O3S/c1-6-3-7(2)11(10)8(4-6)5-9;2-1(3,4)8(5,6)7/h3-4H,5H2,1-2H3;(H,5,6,7)/q+1;/p-1.
What are the key properties of 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate?
1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate has a molecular weight of 307.24 g/mol, XLogP of 1.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-2-(fluoromethyl)-4,6-dimethylpyridin-1-ium;trifluoromethanesulfonate is sourced from PubChem (CID 14912309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).