2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole

C12H13F3N2O2S — CID 118596155

IUPAC2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13F3N2O2S/c1-11(2,3)10-16-8-5-4-7(6-9(8)17-10)20(18,19)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyQQWJIKIXPRUGIV-UHFFFAOYSA-N
MW306.31 g/mol
LogP3.15
Rot. Bonds1

About 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole

2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole (PubChem CID 118596155) has the molecular formula C12H13F3N2O2S and a molecular weight of 306.31 g/mol. Its IUPAC name is 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole.

Molecular Properties

Compound Name2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
PubChem CID118596155
Molecular FormulaC12H13F3N2O2S
Molecular Weight306.31 g/mol
Exact Mass306.06
IUPAC Name2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole
SMILESCC(C)(C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1
InChIInChI=1S/C12H13F3N2O2S/c1-11(2,3)10-16-8-5-4-7(6-9(8)17-10)20(18,19)12(13,14)15/h4-6H,1-3H3,(H,16,17)
InChIKeyQQWJIKIXPRUGIV-UHFFFAOYSA-N
XLogP3.15
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.31
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 40854
CID 40854
CID 33919
CID 33919
CID 83969
CID 83969
CID 53174
CID 53174
CID 685518
CID 685518
CID 162136
CID 162136
CID 2393609
CID 2393609
CID 594620
CID 594620
CID 88125
CID 88125
CID 56649677
CID 56649677
CID 56659407
CID 56659407
CID 1486498
CID 1486498

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole?
The IUPAC name of 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole (CID 118596155) is 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole.
What is the SMILES notation for 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole?
The canonical SMILES for 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole is CC(C)(C)c1nc2ccc(S(=O)(=O)C(F)(F)F)cc2[nH]1.
What is the InChIKey of 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole?
The InChIKey is QQWJIKIXPRUGIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O2S/c1-11(2,3)10-16-8-5-4-7(6-9(8)17-10)20(18,19)12(13,14)15/h4-6H,1-3H3,(H,16,17).
What are the key properties of 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole?
2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole has a molecular weight of 306.31 g/mol, XLogP of 3.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(trifluoromethylsulfonyl)-1H-benzimidazole is sourced from PubChem (CID 118596155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).