3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate

C9H11F3N2O2 — CID 69091767

IUPAC3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESC=CCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N2.C2HF3O2/c1-3-4-7-8-5-6-9(7)2;3-2(4,5)1(6)7/h3,5-6H,1,4H2,2H3;(H,6,7)
InChIKeyDJMIJTPYOIZHLR-UHFFFAOYSA-N
MW236.19 g/mol
LogP-0.13
Rot. Bonds2

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

3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (PubChem CID 69091767) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
PubChem CID69091767
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
SMILESC=CCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H10N2.C2HF3O2/c1-3-4-7-8-5-6-9(7)2;3-2(4,5)1(6)7/h3,5-6H,1,4H2,2H3;(H,6,7)
InChIKeyDJMIJTPYOIZHLR-UHFFFAOYSA-N
XLogP-0.13
TPSA59.80 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-dimethylimidazol-1-ium;3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;diacetate
CID 173070153
2-ethyl-3-propyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate
CID 118062686
3-ethenyl-2-prop-2-enyl-1H-imidazol-3-ium
CID 66665707
2-ethyl-3-methyl-1H-imidazol-3-ium;hydrogen sulfate
CID 68840967
2-ethyl-3-methyl-1H-imidazol-3-ium;nonanoate
CID 67113877
2,3-bis(prop-2-enyl)-1H-imidazol-3-ium chloride
CID 66728725
CID 90333372
CID 90333372
2-ethyl-3-methyl-1H-imidazol-3-ium;1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfonate
CID 23144966
3-methyl-2-[9-(3-methyl-1H-imidazol-3-ium-2-yl)nonyl]-1H-imidazol-3-ium
CID 90931581
1,2-dimethylpyridin-1-ium;2,2,2-trifluoroacetate
CID 67299143
3-(2-prop-2-enyl-1H-imidazol-3-ium-3-yl)propane-1-sulfonic acid
CID 87643029
2-methoxyethyl 2-(3-methyl-1H-imidazol-3-ium-2-yl)acetate;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 25215514

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The IUPAC name of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate (CID 69091767) is 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is C=CCc1[nH]cc[n+]1C.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
The InChIKey is DJMIJTPYOIZHLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2.C2HF3O2/c1-3-4-7-8-5-6-9(7)2;3-2(4,5)1(6)7/h3,5-6H,1,4H2,2H3;(H,6,7).
What are the key properties of 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate?
3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate has a molecular weight of 236.19 g/mol, XLogP of -0.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-prop-2-enyl-1H-imidazol-3-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 69091767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).