1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile

C10H8F5N4+ — CID 154322272

IUPAC1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile
SMILESCC[n+]1c(C#N)c(C#N)n(C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C10H8F5N4/c1-3-18-6(2)19(8(5-17)7(18)4-16)10(14,15)9(11,12)13/h3H2,1-2H3/q+1
InChIKeyMIUSEUYJPKBQBF-UHFFFAOYSA-N
MW279.19 g/mol
LogP1.96
Rot. Bonds2

About 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile

1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile (PubChem CID 154322272) has the molecular formula C10H8F5N4+ and a molecular weight of 279.19 g/mol. Its IUPAC name is 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile
PubChem CID154322272
Molecular FormulaC10H8F5N4+
Molecular Weight279.19 g/mol
Exact Mass279.07
IUPAC Name1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile
SMILESCC[n+]1c(C#N)c(C#N)n(C(F)(F)C(F)(F)F)c1C
InChIInChI=1S/C10H8F5N4/c1-3-18-6(2)19(8(5-17)7(18)4-16)10(14,15)9(11,12)13/h3H2,1-2H3/q+1
InChIKeyMIUSEUYJPKBQBF-UHFFFAOYSA-N
XLogP1.96
TPSA56.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.19
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', '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-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile?
The IUPAC name of 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile (CID 154322272) is 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile.
What is the SMILES notation for 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile?
The canonical SMILES for 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile is CC[n+]1c(C#N)c(C#N)n(C(F)(F)C(F)(F)F)c1C.
What is the InChIKey of 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile?
The InChIKey is MIUSEUYJPKBQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F5N4/c1-3-18-6(2)19(8(5-17)7(18)4-16)10(14,15)9(11,12)13/h3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile?
1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile has a molecular weight of 279.19 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazol-1-ium-4,5-dicarbonitrile is sourced from PubChem (CID 154322272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).