[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate

C17H23F5N2O5SSi — CID 153403274

IUPAC[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c(COS(C)(=O)=O)nc2c(OC(F)(F)C(F)F)cc(F)cc21
InChIInChI=1S/C17H23F5N2O5SSi/c1-30(25,26)28-9-14-23-15-12(24(14)10-27-5-6-31(2,3)4)7-11(18)8-13(15)29-17(21,22)16(19)20/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyLOMBBANAYKPKLY-UHFFFAOYSA-N
MW490.52 g/mol
LogP4.20
Rot. Bonds11

About [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate

[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate (PubChem CID 153403274) has the molecular formula C17H23F5N2O5SSi and a molecular weight of 490.52 g/mol. Its IUPAC name is [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate.

Molecular Properties

Compound Name[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate
PubChem CID153403274
Molecular FormulaC17H23F5N2O5SSi
Molecular Weight490.52 g/mol
Exact Mass490.10
IUPAC Name[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate
SMILESC[Si](C)(C)CCOCn1c(COS(C)(=O)=O)nc2c(OC(F)(F)C(F)F)cc(F)cc21
InChIInChI=1S/C17H23F5N2O5SSi/c1-30(25,26)28-9-14-23-15-12(24(14)10-27-5-6-31(2,3)4)7-11(18)8-13(15)29-17(21,22)16(19)20/h7-8,16H,5-6,9-10H2,1-4H3
InChIKeyLOMBBANAYKPKLY-UHFFFAOYSA-N
XLogP4.20
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.52
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[6-fluoro-4-[(2-methylpropan-2-yl)oxy]-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate
CID 153403198
3-amino-1-[[6-fluoro-4-(2,2,2-trifluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one
CID 158449354
2-[(4,6-difluoro-5-iodo-2-methylsulfonylbenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 71074304
3-amino-1-[[4-[(2,4-difluorophenyl)methoxy]-6-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one
CID 157467509
2-[(6-chloro-4-ethynyl-2-methylsulfonylbenzimidazol-1-yl)methoxy]ethyl-trimethylsilane
CID 87362188
2-[[4-[(2,4-difluorophenoxy)methyl]-2-ethylbenzimidazol-1-yl]methoxy]ethyl-trimethylsilane
CID 157316827
[2-(2-trimethylsilylethoxymethyl)triazol-4-yl]methyl methanesulfonate
CID 123264105
3-amino-1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl]pyridin-2-one;(E,2S)-7-(dimethylamino)-2-(methoxycarbonylamino)-7-oxohept-5-enoic acid;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1H-benzimidazol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate;methyl N-[(E,2S)-7-(dimethylamino)-1-[[1-[[5-fluoro-7-(1,1,2,2-tetrafluoroethoxy)-3H-indol-2-yl]methyl]-2-oxo-3-pyridinyl]amino]-1,7-dioxohept-5-en-2-yl]carbamate
CID 161405847
2-[2-(phenylmethoxycarbonylaminomethyl)-3-(2-trimethylsilylethoxymethyl)benzimidazol-5-yl]ethyl methanesulfonate
CID 156752270
4,5-dichloro-1-(2-trimethylsilylethoxymethyl)imidazole-2-sulfonyl chloride
CID 86761667
1-[5-fluoro-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]ethanone
CID 22477945
2-[[6-bromo-2-(8-chloroquinolin-2-yl)-5-(trifluoromethoxy)indol-1-yl]methoxy]ethyl-trimethylsilane
CID 177312772

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate?
The IUPAC name of [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate (CID 153403274) is [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate.
What is the SMILES notation for [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate?
The canonical SMILES for [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate is C[Si](C)(C)CCOCn1c(COS(C)(=O)=O)nc2c(OC(F)(F)C(F)F)cc(F)cc21.
What is the InChIKey of [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate?
The InChIKey is LOMBBANAYKPKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F5N2O5SSi/c1-30(25,26)28-9-14-23-15-12(24(14)10-27-5-6-31(2,3)4)7-11(18)8-13(15)29-17(21,22)16(19)20/h7-8,16H,5-6,9-10H2,1-4H3.
What are the key properties of [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate?
[6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate has a molecular weight of 490.52 g/mol, XLogP of 4.20, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-4-(1,1,2,2-tetrafluoroethoxy)-1-(2-trimethylsilylethoxymethyl)benzimidazol-2-yl]methyl methanesulfonate is sourced from PubChem (CID 153403274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).