1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate

C8H10F3N2O2+ — CID 91042700

IUPAC1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C8H9F3N2O2/c1-5(6-12-3-4-13(6)2)15-7(14)8(9,10)11/h3-5H,1-2H3/p+1
InChIKeyQEHJTRRFWNKKOG-UHFFFAOYSA-O
MW223.17 g/mol
LogP1.01
Rot. Bonds2

About 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate

1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate (PubChem CID 91042700) has the molecular formula C8H10F3N2O2+ and a molecular weight of 223.17 g/mol. Its IUPAC name is 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate
PubChem CID91042700
Molecular FormulaC8H10F3N2O2+
Molecular Weight223.17 g/mol
Exact Mass223.07
IUPAC Name1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate
SMILESCC(OC(=O)C(F)(F)F)c1[nH]cc[n+]1C
InChIInChI=1S/C8H9F3N2O2/c1-5(6-12-3-4-13(6)2)15-7(14)8(9,10)11/h3-5H,1-2H3/p+1
InChIKeyQEHJTRRFWNKKOG-UHFFFAOYSA-O
XLogP1.01
TPSA45.97 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.17
LogP ≤ 51.01
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 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate?
The IUPAC name of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate (CID 91042700) is 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate?
The canonical SMILES for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate is CC(OC(=O)C(F)(F)F)c1[nH]cc[n+]1C.
What is the InChIKey of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate?
The InChIKey is QEHJTRRFWNKKOG-UHFFFAOYSA-O. The full InChI is InChI=1S/C8H9F3N2O2/c1-5(6-12-3-4-13(6)2)15-7(14)8(9,10)11/h3-5H,1-2H3/p+1.
What are the key properties of 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate?
1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate has a molecular weight of 223.17 g/mol, XLogP of 1.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 91042700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).