2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane

C16H20BrF4N2OSi+ — CID 123746915

IUPAC2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(Br)cc1F
InChIInChI=1S/C16H19BrF4N2OSi/c1-25(2,3)7-6-24-10-23-9-14(16(19,20)21)22-15(23)12-5-4-11(17)8-13(12)18/h4-5,8-9H,6-7,10H2,1-3H3/p+1
InChIKeyPGWACNDFERUMLM-UHFFFAOYSA-O
MW440.33 g/mol
LogP5.20
Rot. Bonds6

About 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane

2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane (PubChem CID 123746915) has the molecular formula C16H20BrF4N2OSi+ and a molecular weight of 440.33 g/mol. Its IUPAC name is 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane.

Molecular Properties

Compound Name2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane
PubChem CID123746915
Molecular FormulaC16H20BrF4N2OSi+
Molecular Weight440.33 g/mol
Exact Mass439.05
IUPAC Name2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane
SMILESC[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(Br)cc1F
InChIInChI=1S/C16H19BrF4N2OSi/c1-25(2,3)7-6-24-10-23-9-14(16(19,20)21)22-15(23)12-5-4-11(17)8-13(12)18/h4-5,8-9H,6-7,10H2,1-3H3/p+1
InChIKeyPGWACNDFERUMLM-UHFFFAOYSA-O
XLogP5.20
TPSA28.90 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoic acid;methyl 2,2-dimethyl-3-[4-[6-[5-(trifluoromethyl)-3-(2-trimethylsilylethoxymethyl)-1H-imidazol-3-ium-2-yl]pyridazin-3-yl]phenoxy]propanoate
CID 158996038
trimethyl-[2-[[5-(trifluoromethyl)-1H-imidazol-2-yl]methoxy]ethyl]silane
CID 123459953
2-(4-bromo-2-ethoxyphenyl)-5-(trifluoromethyl)-1H-imidazole
CID 170092769
3-(5-bromo-2-fluorophenyl)-N-(2-trimethylsilylethoxymethyl)-1H-1,2,4-triazole-5-carboxamide
CID 69003055
2-(4-bromo-2-fluorophenyl)-1-methyl-4-(trifluoromethyl)imidazole
CID 168800104
5-(4-bromo-2-fluorophenyl)-1,3-difluoro-2-(trifluoromethyl)benzene
CID 150640435
2-[[2-(4-bromo-2-fluorophenyl)-4-(trifluoromethyl)imidazol-1-yl]methoxy]ethyl-dimethylsulfanium
CID 162566498
4-(4-bromo-2-fluorophenyl)-2H-triazole
CID 130873636
2-[[3-bromo-5-(trifluoromethyl)pyrazol-1-yl]methoxy]ethyl-trimethylsilane
CID 177304121
4-(2,4-dichlorophenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 91926908
4-(2,3-difluoro-4-methylphenyl)-6-(trifluoromethyl)-1H-pyrimidine-2-thione
CID 107516800
ethyl 2-(4-bromo-2-fluorophenyl)-1H-imidazole-5-carboxylate
CID 85472879

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane?
The IUPAC name of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane (CID 123746915) is 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane.
What is the SMILES notation for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane?
The canonical SMILES for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane is C[Si](C)(C)CCOC[n+]1cc(C(F)(F)F)[nH]c1-c1ccc(Br)cc1F.
What is the InChIKey of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane?
The InChIKey is PGWACNDFERUMLM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H19BrF4N2OSi/c1-25(2,3)7-6-24-10-23-9-14(16(19,20)21)22-15(23)12-5-4-11(17)8-13(12)18/h4-5,8-9H,6-7,10H2,1-3H3/p+1.
What are the key properties of 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane?
2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane has a molecular weight of 440.33 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-bromo-2-fluorophenyl)-5-(trifluoromethyl)-1H-imidazol-3-ium-3-yl]methoxy]ethyl-trimethylsilane is sourced from PubChem (CID 123746915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).