1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid

C10H19F3N2O3S — CID 175178099

IUPAC1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(F)C(F)(F)S(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C4H7F3O3S/c1-3-8-5-4-7(2)6-8;1-2-3(5)4(6,7)11(8,9)10/h4-5H,3,6H2,1-2H3;3H,2H2,1H3,(H,8,9,10)
InChIKeyUTSLZZIJMQBSSK-UHFFFAOYSA-N
MW304.33 g/mol
LogP1.90
Rot. Bonds4

About 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid

1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 175178099) has the molecular formula C10H19F3N2O3S and a molecular weight of 304.33 g/mol. Its IUPAC name is 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid
PubChem CID175178099
Molecular FormulaC10H19F3N2O3S
Molecular Weight304.33 g/mol
Exact Mass304.11
IUPAC Name1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid
SMILESCCC(F)C(F)(F)S(=O)(=O)O.CCN1C=CN(C)C1
InChIInChI=1S/C6H12N2.C4H7F3O3S/c1-3-8-5-4-7(2)6-8;1-2-3(5)4(6,7)11(8,9)10/h4-5H,3,6H2,1-2H3;3H,2H2,1H3,(H,8,9,10)
InChIKeyUTSLZZIJMQBSSK-UHFFFAOYSA-N
XLogP1.90
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid?
The IUPAC name of 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid (CID 175178099) is 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid.
What is the SMILES notation for 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid?
The canonical SMILES for 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid is CCC(F)C(F)(F)S(=O)(=O)O.CCN1C=CN(C)C1.
What is the InChIKey of 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid?
The InChIKey is UTSLZZIJMQBSSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12N2.C4H7F3O3S/c1-3-8-5-4-7(2)6-8;1-2-3(5)4(6,7)11(8,9)10/h4-5H,3,6H2,1-2H3;3H,2H2,1H3,(H,8,9,10).
What are the key properties of 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid?
1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 304.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-2H-imidazole;1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 175178099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).