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

C9H13F3N2O2 — CID 118062524

IUPAC2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-5-9-6-4-8-7(9)2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7)
InChIKeyVKSJFXUNGKCKHW-UHFFFAOYSA-N
MW238.21 g/mol
LogP0.32
Rot. Bonds2

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

2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 118062524) has the molecular formula C9H13F3N2O2 and a molecular weight of 238.21 g/mol. Its IUPAC name is 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID118062524
Molecular FormulaC9H13F3N2O2
Molecular Weight238.21 g/mol
Exact Mass238.09
IUPAC Name2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESCCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H12N2.C2HF3O2/c1-3-5-9-6-4-8-7(9)2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7)
InChIKeyVKSJFXUNGKCKHW-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
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

2-(1H-imidazol-3-ium-3-yl)acetate
CID 71771693
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
Imidazole acetate
CID 18411416
Imidazolium Trifluoroacetate
CID 67183781
2,2-difluoro-1-(1H-imidazol-2-yl)ethan-1-one
CID 88203833
1-Methylimidazolium trifluoroacetate
CID 11636995
1,3-Diethylimidazolium trifluoroacetate
CID 15320282
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
Ethylmethylimidazolium trifluoroacetate
CID 66717949

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 118062524) is 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is CCC[n+]1cc[nH]c1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is VKSJFXUNGKCKHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2HF3O2/c1-3-5-9-6-4-8-7(9)2;3-2(4,5)1(6)7/h4,6H,3,5H2,1-2H3;(H,6,7).
What are the key properties of 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 238.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 118062524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).