[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate

C19H15F3N2O3S — CID 118104354

IUPAC[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(C)c(-c2nc(OS(=O)(=O)C(F)(F)F)cnc2-c2ccccc2)c1
InChIInChI=1S/C19H15F3N2O3S/c1-12-8-9-13(2)15(10-12)18-17(14-6-4-3-5-7-14)23-11-16(24-18)27-28(25,26)19(20,21)22/h3-11H,1-2H3
InChIKeyQDAWTBUZVUCCAG-UHFFFAOYSA-N
MW408.40 g/mol
LogP4.66
Rot. Bonds4

About [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate

[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate (PubChem CID 118104354) has the molecular formula C19H15F3N2O3S and a molecular weight of 408.40 g/mol. Its IUPAC name is [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate
PubChem CID118104354
Molecular FormulaC19H15F3N2O3S
Molecular Weight408.40 g/mol
Exact Mass408.08
IUPAC Name[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate
SMILESCc1ccc(C)c(-c2nc(OS(=O)(=O)C(F)(F)F)cnc2-c2ccccc2)c1
InChIInChI=1S/C19H15F3N2O3S/c1-12-8-9-13(2)15(10-12)18-17(14-6-4-3-5-7-14)23-11-16(24-18)27-28(25,26)19(20,21)22/h3-11H,1-2H3
InChIKeyQDAWTBUZVUCCAG-UHFFFAOYSA-N
XLogP4.66
TPSA69.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.40
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate?
The IUPAC name of [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate (CID 118104354) is [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate is Cc1ccc(C)c(-c2nc(OS(=O)(=O)C(F)(F)F)cnc2-c2ccccc2)c1.
What is the InChIKey of [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate?
The InChIKey is QDAWTBUZVUCCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F3N2O3S/c1-12-8-9-13(2)15(10-12)18-17(14-6-4-3-5-7-14)23-11-16(24-18)27-28(25,26)19(20,21)22/h3-11H,1-2H3.
What are the key properties of [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate?
[6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate has a molecular weight of 408.40 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2,5-dimethylphenyl)-5-phenylpyrazin-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 118104354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).