2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

C9H15F3N2O3S — CID 22027143

IUPAC2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7)
InChIKeyHLVHWHHMXLULJM-UHFFFAOYSA-N
MW288.29 g/mol
LogP1.23
Rot. Bonds3

About 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate

2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (PubChem CID 22027143) has the molecular formula C9H15F3N2O3S and a molecular weight of 288.29 g/mol. Its IUPAC name is 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.

Molecular Properties

Compound Name2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
PubChem CID22027143
Molecular FormulaC9H15F3N2O3S
Molecular Weight288.29 g/mol
Exact Mass288.08
IUPAC Name2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
SMILESCCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7)
InChIKeyHLVHWHHMXLULJM-UHFFFAOYSA-N
XLogP1.23
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.29
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'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-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The IUPAC name of 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate (CID 22027143) is 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate.
What is the SMILES notation for 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The canonical SMILES for 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is CCCCc1[nH]cc[n+]1C.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
The InChIKey is HLVHWHHMXLULJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.CHF3O3S/c1-3-4-5-8-9-6-7-10(8)2;2-1(3,4)8(5,6)7/h6-7H,3-5H2,1-2H3;(H,5,6,7).
What are the key properties of 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate?
2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate has a molecular weight of 288.29 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate is sourced from PubChem (CID 22027143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).