1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium

C12H11F6N2+ — CID 19763175

IUPAC1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium
SMILESCc1n(CC(F)(F)F)c2cc(C(F)(F)F)ccc2[n+]1C
InChIInChI=1S/C12H11F6N2/c1-7-19(2)9-4-3-8(12(16,17)18)5-10(9)20(7)6-11(13,14)15/h3-5H,6H2,1-2H3/q+1
InChIKeyDSYBPQWGRZIZIE-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.36
Rot. Bonds1

About 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium

1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium (PubChem CID 19763175) has the molecular formula C12H11F6N2+ and a molecular weight of 297.22 g/mol. Its IUPAC name is 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium.

Molecular Properties

Compound Name1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium
PubChem CID19763175
Molecular FormulaC12H11F6N2+
Molecular Weight297.22 g/mol
Exact Mass297.08
IUPAC Name1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium
SMILESCc1n(CC(F)(F)F)c2cc(C(F)(F)F)ccc2[n+]1C
InChIInChI=1S/C12H11F6N2/c1-7-19(2)9-4-3-8(12(16,17)18)5-10(9)20(7)6-11(13,14)15/h3-5H,6H2,1-2H3/q+1
InChIKeyDSYBPQWGRZIZIE-UHFFFAOYSA-N
XLogP3.36
TPSA8.81 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.36
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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Related Compounds

1-benzyl-3-ethyl-2-methyl-5-(trifluoromethyl)benzimidazol-1-ium
CID 148796992
3-ethyl-5-methoxy-1,2-dimethylbenzimidazol-1-ium
CID 153134341
3-[2-methyl-3-prop-2-ynyl-6-(trifluoromethyl)benzimidazol-3-ium-1-yl]propane-1-sulfonate
CID 139803360
3-[(2E)-2-[(E)-3-[5-fluoro-1-methyl-3-(2,2,2-trifluoroethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-3-methyl-6-(trifluoromethyl)benzimidazol-1-yl]propane-1-sulfonate
CID 59968266
2-(2-chloroethyl)-1-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazole
CID 115502173
N-[(Z)-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]methylideneamino]-4-(trifluoromethyl)aniline
CID 6282077
[1-ethyl-6-(trifluoromethyl)indol-2-yl]methanol
CID 117122614
1-oxido-4-oxo-7-(trifluoromethyl)quinoxalin-4-ium-2-carbonitrile
CID 10491208
ethane;9-methyl-2,7-bis(trifluoromethyl)carbazole
CID 142508322
5-tert-butyl-3-(2,2,2-trifluoroethyl)-1,3-benzoxazol-2-one
CID 118259006
2-[3-[1,3-diethyl-5-(trifluoromethyl)benzimidazol-1-ium-2-yl]prop-2-enylidene]-1,3-diethyl-5-(trifluoromethyl)benzimidazole iodide
CID 178184549
1-[bromo(difluoro)methyl]-2,3-dimethylbenzimidazol-3-ium
CID 15499449

Frequently Asked Questions

What is the IUPAC name of 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium?
The IUPAC name of 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium (CID 19763175) is 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium.
What is the SMILES notation for 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium?
The canonical SMILES for 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium is Cc1n(CC(F)(F)F)c2cc(C(F)(F)F)ccc2[n+]1C.
What is the InChIKey of 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium?
The InChIKey is DSYBPQWGRZIZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F6N2/c1-7-19(2)9-4-3-8(12(16,17)18)5-10(9)20(7)6-11(13,14)15/h3-5H,6H2,1-2H3/q+1.
What are the key properties of 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium?
1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium has a molecular weight of 297.22 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-(2,2,2-trifluoroethyl)-5-(trifluoromethyl)benzimidazol-1-ium is sourced from PubChem (CID 19763175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).