(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate

C8H10F3N2O2+ — CID 57454856

IUPAC(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
SMILESCCn1cc[n+](C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N2O2/c1-3-13-5-4-12(2)7(13)15-6(14)8(9,10)11/h4-5H,3H2,1-2H3/q+1
InChIKeySAGTZTHGRSHKMG-UHFFFAOYSA-N
MW223.17 g/mol
LogP0.80
Rot. Bonds2

About (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate

(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate (PubChem CID 57454856) has the molecular formula C8H10F3N2O2+ and a molecular weight of 223.17 g/mol. Its IUPAC name is (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
PubChem CID57454856
Molecular FormulaC8H10F3N2O2+
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
SMILESCCn1cc[n+](C)c1OC(=O)C(F)(F)F
InChIInChI=1S/C8H10F3N2O2/c1-3-13-5-4-12(2)7(13)15-6(14)8(9,10)11/h4-5H,3H2,1-2H3/q+1
InChIKeySAGTZTHGRSHKMG-UHFFFAOYSA-N
XLogP0.80
TPSA35.11 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The IUPAC name of (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate (CID 57454856) is (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate.
What is the SMILES notation for (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The canonical SMILES for (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate is CCn1cc[n+](C)c1OC(=O)C(F)(F)F.
What is the InChIKey of (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
The InChIKey is SAGTZTHGRSHKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F3N2O2/c1-3-13-5-4-12(2)7(13)15-6(14)8(9,10)11/h4-5H,3H2,1-2H3/q+1.
What are the key properties of (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate?
(1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate has a molecular weight of 223.17 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate is sourced from PubChem (CID 57454856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).