1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium

C8H9F6N2+ — CID 87918510

IUPAC1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium
SMILESCCn1c[n+](C)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H9F6N2/c1-3-16-4-15(2)5(7(9,10)11)6(16)8(12,13)14/h4H,3H2,1-2H3/q+1
InChIKeyGANGHUOTWQXMLU-UHFFFAOYSA-N
MW247.16 g/mol
LogP2.37
Rot. Bonds1

About 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium

1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium (PubChem CID 87918510) has the molecular formula C8H9F6N2+ and a molecular weight of 247.16 g/mol. Its IUPAC name is 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium.

Molecular Properties

Compound Name1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium
PubChem CID87918510
Molecular FormulaC8H9F6N2+
Molecular Weight247.16 g/mol
Exact Mass247.07
IUPAC Name1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium
SMILESCCn1c[n+](C)c(C(F)(F)F)c1C(F)(F)F
InChIInChI=1S/C8H9F6N2/c1-3-16-4-15(2)5(7(9,10)11)6(16)8(12,13)14/h4H,3H2,1-2H3/q+1
InChIKeyGANGHUOTWQXMLU-UHFFFAOYSA-N
XLogP2.37
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.16
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium?
The IUPAC name of 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium (CID 87918510) is 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium.
What is the SMILES notation for 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium?
The canonical SMILES for 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium is CCn1c[n+](C)c(C(F)(F)F)c1C(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium?
The InChIKey is GANGHUOTWQXMLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F6N2/c1-3-16-4-15(2)5(7(9,10)11)6(16)8(12,13)14/h4H,3H2,1-2H3/q+1.
What are the key properties of 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium?
1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium has a molecular weight of 247.16 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-4,5-bis(trifluoromethyl)imidazol-3-ium is sourced from PubChem (CID 87918510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).