N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

C8H10F6N3O4S2+ — CID 87267095

IUPACN-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6N3O4S2/c1-3-16-5-4-15(2)6(16)17(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h4-5H,3H2,1-2H3/q+1
InChIKeyIYQGAVJTANWIJP-UHFFFAOYSA-N
MW390.31 g/mol
LogP0.84
Rot. Bonds4

About N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide

N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (PubChem CID 87267095) has the molecular formula C8H10F6N3O4S2+ and a molecular weight of 390.31 g/mol. Its IUPAC name is N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.

Molecular Properties

Compound NameN-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
PubChem CID87267095
Molecular FormulaC8H10F6N3O4S2+
Molecular Weight390.31 g/mol
Exact Mass390.00
IUPAC NameN-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
SMILESCCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H10F6N3O4S2/c1-3-16-5-4-15(2)6(16)17(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h4-5H,3H2,1-2H3/q+1
InChIKeyIYQGAVJTANWIJP-UHFFFAOYSA-N
XLogP0.84
TPSA80.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.31
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,1,1-trifluoro-N-(1-methyl-3-octylimidazol-1-ium-2-yl)-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 87204722
1-butyl-2,3-dimethylimidazol-3-ium;trifluoromethanesulfonic acid
CID 159228243
bis(bis(trifluoromethylsulfonyl)azanide);1-butyl-2-(1-butyl-3-methylimidazol-3-ium-2-yl)-3-methylimidazol-3-ium
CID 11331894
1-ethyl-2,3-dimethylimidazol-3-ium;ethyl hydrogen sulfate;hydrate
CID 160570305
1-butyl-2,3-dimethylimidazol-3-ium;1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 123134715
2-(1-ethyl-3-methylimidazol-3-ium-2-yl)acetic acid
CID 87109511
1-ethyl-2,3-dimethylimidazol-3-ium;hexafluoroantimony(1-)
CID 160599976
N-tert-butyl-1-ethyl-3-methylimidazol-3-ium-2-carboxamide
CID 153315469
bis(bis(trifluoromethylsulfonyl)azanide);bis(1-ethyl-3-methylimidazol-3-ium)
CID 139195180
N-[2-[bis(trifluoromethylsulfonyl)amino]-3,6-dimethylphenyl]-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide
CID 141333243
1-ethyl-3-methyl-2-nitroimidazol-3-ium
CID 26793692
[1-(2-methoxyethyl)-3-methylimidazol-3-ium-2-yl] trifluoromethanesulfonate
CID 90811612

Frequently Asked Questions

What is the IUPAC name of N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The IUPAC name of N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide (CID 87267095) is N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide.
What is the SMILES notation for N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The canonical SMILES for N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is CCn1cc[n+](C)c1N(S(=O)(=O)C(F)(F)F)S(=O)(=O)C(F)(F)F.
What is the InChIKey of N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
The InChIKey is IYQGAVJTANWIJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10F6N3O4S2/c1-3-16-5-4-15(2)6(16)17(22(18,19)7(9,10)11)23(20,21)8(12,13)14/h4-5H,3H2,1-2H3/q+1.
What are the key properties of N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide?
N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide has a molecular weight of 390.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethyl-3-methylimidazol-3-ium-2-yl)-1,1,1-trifluoro-N-(trifluoromethylsulfonyl)methanesulfonamide is sourced from PubChem (CID 87267095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).