1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate

C9H11F3N2O2 — CID 87690646

IUPAC1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESC=CCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h3,5-7H,1,4H2,2H3;(H,6,7)/q+1;/p-1
InChIKeyAANJJLFRWQAEHC-UHFFFAOYSA-M
MW236.19 g/mol
LogP-0.20
Rot. Bonds2

About 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate

1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate (PubChem CID 87690646) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate
PubChem CID87690646
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate
SMILESC=CCn1cc[n+](C)c1.O=C([O-])C(F)(F)F
InChIInChI=1S/C7H11N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h3,5-7H,1,4H2,2H3;(H,6,7)/q+1;/p-1
InChIKeyAANJJLFRWQAEHC-UHFFFAOYSA-M
XLogP-0.20
TPSA48.94 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 5-0.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate (CID 87690646) is 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate is C=CCn1cc[n+](C)c1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate?
The InChIKey is AANJJLFRWQAEHC-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H11N2.C2HF3O2/c1-3-4-9-6-5-8(2)7-9;3-2(4,5)1(6)7/h3,5-7H,1,4H2,2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate?
1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate has a molecular weight of 236.19 g/mol, XLogP of -0.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-prop-2-enylimidazol-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 87690646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).