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

C9H13F3N2O2 — CID 118062537

IUPAC2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc[n+]1CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-7-8-5-6-9(7)4-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyJXAQDVXDCJFCAB-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.18
Rot. Bonds2

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

2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062537) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062537
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCc1[nH]cc[n+]1CC.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-7-8-5-6-9(7)4-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7)
InChIKeyJXAQDVXDCJFCAB-UHFFFAOYSA-N
XLogP0.18
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.21
LogP ≤ 50.18
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 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062537) is 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCc1[nH]cc[n+]1CC.O=C([O-])C(F)(F)F.
What is the InChIKey of 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is JXAQDVXDCJFCAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c1-3-7-8-5-6-9(7)4-2;3-2(4,5)1(6)7/h5-6H,3-4H2,1-2H3;(H,6,7).
What are the key properties of 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 0.18, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).