1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid

C7H10F3N2O2+ — CID 146484624

IUPAC1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid
SMILESCn1cc[n+](C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N2.C2HF3O2/c1-6-3-4-7(2)5-6;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;
InChIKeyZAVHZTZIYKNTQV-UHFFFAOYSA-N
MW211.16 g/mol
LogP0.48
Rot. Bonds

About 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid

1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid (PubChem CID 146484624) has the molecular formula C7H10F3N2O2+ and a molecular weight of 211.16 g/mol. Its IUPAC name is 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid
PubChem CID146484624
Molecular FormulaC7H10F3N2O2+
Molecular Weight211.16 g/mol
Exact Mass211.07
IUPAC Name1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid
SMILESCn1cc[n+](C)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C5H9N2.C2HF3O2/c1-6-3-4-7(2)5-6;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;
InChIKeyZAVHZTZIYKNTQV-UHFFFAOYSA-N
XLogP0.48
TPSA46.11 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.16
LogP ≤ 50.48
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

Imidazole-1-acetic acid
CID 656129
3-(1H-imidazol-1-yl)propanoic acid
CID 2794718
1-Ethyl-3-methylimidazolium acetate
CID 11658353
(2-Methyl-imidazol-1-yl)-acetic acid
CID 650088
3-(2-methyl-1H-imidazol-1-yl)propanoic acid
CID 654387
1-Ethyl-3-methylimidazolium Trifluoroacetate
CID 9815936
1-Butyl-3-methylimidazolium Trifluoroacetate
CID 10125280
1-Butyl-3-methylimidazolium Acetate
CID 15953398
(1-Methyl-1H-imidazol-2-yl)acetic acid
CID 23043581
1-Ethyl-3-methylimidazolium aminoacetate
CID 55212081
1H-Imidazolium, 1,3-diethyl-, acetate (1:1)
CID 86673486
1,3-Dimethylimidazolium acetate
CID 87103605

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid?
The IUPAC name of 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid (CID 146484624) is 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid is Cn1cc[n+](C)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid?
The InChIKey is ZAVHZTZIYKNTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9N2.C2HF3O2/c1-6-3-4-7(2)5-6;3-2(4,5)1(6)7/h3-5H,1-2H3;(H,6,7)/q+1;.
What are the key properties of 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid?
1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid has a molecular weight of 211.16 g/mol, XLogP of 0.48, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylimidazol-1-ium;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 146484624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).