2-ethyl-1H-imidazole;trifluoromethanesulfonic acid

C6H9F3N2O3S — CID 86082098

IUPAC2-ethyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H8N2.CHF3O3S/c1-2-5-6-3-4-7-5;2-1(3,4)8(5,6)7/h3-4H,2H2,1H3,(H,6,7);(H,5,6,7)
InChIKeyMLIXXUAOUFQWOW-UHFFFAOYSA-N
MW246.21 g/mol
LogP1.37
Rot. Bonds1

About 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid

2-ethyl-1H-imidazole;trifluoromethanesulfonic acid (PubChem CID 86082098) has the molecular formula C6H9F3N2O3S and a molecular weight of 246.21 g/mol. Its IUPAC name is 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid.

Molecular Properties

Compound Name2-ethyl-1H-imidazole;trifluoromethanesulfonic acid
PubChem CID86082098
Molecular FormulaC6H9F3N2O3S
Molecular Weight246.21 g/mol
Exact Mass246.03
IUPAC Name2-ethyl-1H-imidazole;trifluoromethanesulfonic acid
SMILESCCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C5H8N2.CHF3O3S/c1-2-5-6-3-4-7-5;2-1(3,4)8(5,6)7/h3-4H,2H2,1H3,(H,6,7);(H,5,6,7)
InChIKeyMLIXXUAOUFQWOW-UHFFFAOYSA-N
XLogP1.37
TPSA83.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.21
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid?
The IUPAC name of 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid (CID 86082098) is 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid.
What is the SMILES notation for 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid?
The canonical SMILES for 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid is CCc1ncc[nH]1.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid?
The InChIKey is MLIXXUAOUFQWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8N2.CHF3O3S/c1-2-5-6-3-4-7-5;2-1(3,4)8(5,6)7/h3-4H,2H2,1H3,(H,6,7);(H,5,6,7).
What are the key properties of 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid?
2-ethyl-1H-imidazole;trifluoromethanesulfonic acid has a molecular weight of 246.21 g/mol, XLogP of 1.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1H-imidazole;trifluoromethanesulfonic acid is sourced from PubChem (CID 86082098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).