3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C6H7F3N2O2 — CID 11636995

IUPAC3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C2HF3O2/c1-6-3-2-5-4-6;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7)
InChIKeyWIKNOSQXZNVMEG-UHFFFAOYSA-N
MW196.13 g/mol
LogP-0.86
Rot. Bonds

About 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 11636995) has the molecular formula C6H7F3N2O2 and a molecular weight of 196.13 g/mol. Its IUPAC name is 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID11636995
Molecular FormulaC6H7F3N2O2
Molecular Weight196.13 g/mol
Exact Mass196.05
IUPAC Name3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESC[n+]1cc[nH]c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C4H6N2.C2HF3O2/c1-6-3-2-5-4-6;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7)
InChIKeyWIKNOSQXZNVMEG-UHFFFAOYSA-N
XLogP-0.86
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.13
LogP ≤ 5-0.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 11636995) is 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is C[n+]1cc[nH]c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is WIKNOSQXZNVMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2.C2HF3O2/c1-6-3-2-5-4-6;3-2(4,5)1(6)7/h2-4H,1H3;(H,6,7).
What are the key properties of 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 196.13 g/mol, XLogP of -0.86, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 11636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).