4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C10H15F3N2O3 — CID 118062145

IUPAC4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-4-5-7-9-6-8(11-3)10(7)2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7)
InChIKeyCOARBHIGVHBNNX-UHFFFAOYSA-N
MW268.24 g/mol
LogP0.10
Rot. Bonds3

About 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062145) has the molecular formula C10H15F3N2O3 and a molecular weight of 268.24 g/mol. Its IUPAC name is 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062145
Molecular FormulaC10H15F3N2O3
Molecular Weight268.24 g/mol
Exact Mass268.10
IUPAC Name4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2O.C2HF3O2/c1-4-5-7-9-6-8(11-3)10(7)2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7)
InChIKeyCOARBHIGVHBNNX-UHFFFAOYSA-N
XLogP0.10
TPSA69.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Butyl-methyl imidazolium trifluoroacetate
CID 66717918
Ethylmethylimidazolium trifluoroacetate
CID 66717949
3-methyl-2-(2-methylpropyl)-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 66847303
1-Butyl-2-methylimidazolium trifluoroacetate
CID 71551195
1-(3-methyl-1H-imidazol-3-ium-2-yl)ethyl 2,2,2-trifluoroacetate
CID 91042700
3-methyl-2-pentyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118061464
4-ethoxy-2,3-dimethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118061797
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118061939
2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062524
2,3-diethyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062537
2-ethyl-4-methoxy-3-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062633
4-ethoxy-2-ethyl-3-methyl-1H-imidazol-3-ium;trifluoromethanesulfonate
CID 118062660

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062145) is 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCCc1[nH]cc(OC)[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is COARBHIGVHBNNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O.C2HF3O2/c1-4-5-7-9-6-8(11-3)10(7)2;3-2(4,5)1(6)7/h6H,4-5H2,1-3H3;(H,6,7).
What are the key properties of 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 268.24 g/mol, XLogP of 0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-methyl-2-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).