bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

C13H12F6N2O5S — CID 171925074

IUPACbis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.C2HF3O2.CHF3O3S/c2*1-2-4-6-5-3-1;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*1-5H;(H,6,7);(H,5,6,7)
InChIKeyGXXULQWTYIBUDC-UHFFFAOYSA-N
MW422.30 g/mol
LogP3.19
Rot. Bonds

About bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid

bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (PubChem CID 171925074) has the molecular formula C13H12F6N2O5S and a molecular weight of 422.30 g/mol. Its IUPAC name is bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.

Molecular Properties

Compound Namebis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
PubChem CID171925074
Molecular FormulaC13H12F6N2O5S
Molecular Weight422.30 g/mol
Exact Mass422.04
IUPAC Namebis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid
SMILESO=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccncc1.c1ccncc1
InChIInChI=1S/2C5H5N.C2HF3O2.CHF3O3S/c2*1-2-4-6-5-3-1;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*1-5H;(H,6,7);(H,5,6,7)
InChIKeyGXXULQWTYIBUDC-UHFFFAOYSA-N
XLogP3.19
TPSA117.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.30
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze bis(pyridine);2,2,2-trifluoroacetic acid;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 bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The IUPAC name of bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid (CID 171925074) is bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid.
What is the SMILES notation for bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The canonical SMILES for bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is O=C(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.c1ccncc1.c1ccncc1.
What is the InChIKey of bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
The InChIKey is GXXULQWTYIBUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C5H5N.C2HF3O2.CHF3O3S/c2*1-2-4-6-5-3-1;3-2(4,5)1(6)7;2-1(3,4)8(5,6)7/h2*1-5H;(H,6,7);(H,5,6,7).
What are the key properties of bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid?
bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid has a molecular weight of 422.30 g/mol, XLogP of 3.19, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis(pyridine);2,2,2-trifluoroacetic acid;trifluoromethanesulfonic acid is sourced from PubChem (CID 171925074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).