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

C10H15F3N2O2 — CID 71551195

IUPAC3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-4-6-10-7-5-9-8(10)2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyDZLBWCQESCCUPL-UHFFFAOYSA-N
MW252.24 g/mol
LogP0.71
Rot. Bonds3

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

3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 71551195) has the molecular formula C10H15F3N2O2 and a molecular weight of 252.24 g/mol. Its IUPAC name is 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID71551195
Molecular FormulaC10H15F3N2O2
Molecular Weight252.24 g/mol
Exact Mass252.11
IUPAC Name3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H14N2.C2HF3O2/c1-3-4-6-10-7-5-9-8(10)2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7)
InChIKeyDZLBWCQESCCUPL-UHFFFAOYSA-N
XLogP0.71
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 50.71
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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Related Compounds

1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
Imidazole acetate
CID 18411416
Imidazolium Trifluoroacetate
CID 67183781
Trifluoromethanesulfonic acid--1-butyl-1H-imidazole (1/1)
CID 11391671
1-Methylimidazolium trifluoroacetate
CID 11636995
1,3-Diethylimidazolium trifluoroacetate
CID 15320282
Butyl methyl imidazolium triflate
CID 22027143
1-Butyl-3-methylimidazolium heptafluorobutanoate
CID 23088878
1-Ethylimidazolium trifluoroacetate
CID 46835367
(1-Butyl-3-methylimidazol-3-ium-2-yl) 2,2,2-trifluoroacetate
CID 57466197
Butyl-methyl imidazolium trifluoroacetate
CID 66717918

Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 71551195) is 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is DZLBWCQESCCUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2.C2HF3O2/c1-3-4-6-10-7-5-9-8(10)2;3-2(4,5)1(6)7/h5,7H,3-4,6H2,1-2H3;(H,6,7).
What are the key properties of 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 252.24 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 71551195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).