ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate

C12H16BrF3O3SSi — CID 178130730

IUPACethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
SMILESCCOC(=O)C(O[Si](C)(C)C)(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C12H16BrF3O3SSi/c1-5-18-10(17)11(12(14,15)16,19-21(2,3)4)8-6-7-9(13)20-8/h6-7H,5H2,1-4H3
InChIKeyKOAZAXAJIQOADG-UHFFFAOYSA-N
MW405.31 g/mol
LogP4.68
Rot. Bonds5

About ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate

ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate (PubChem CID 178130730) has the molecular formula C12H16BrF3O3SSi and a molecular weight of 405.31 g/mol. Its IUPAC name is ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate.

Molecular Properties

Compound Nameethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
PubChem CID178130730
Molecular FormulaC12H16BrF3O3SSi
Molecular Weight405.31 g/mol
Exact Mass403.97
IUPAC Nameethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate
SMILESCCOC(=O)C(O[Si](C)(C)C)(c1ccc(Br)s1)C(F)(F)F
InChIInChI=1S/C12H16BrF3O3SSi/c1-5-18-10(17)11(12(14,15)16,19-21(2,3)4)8-6-7-9(13)20-8/h6-7H,5H2,1-4H3
InChIKeyKOAZAXAJIQOADG-UHFFFAOYSA-N
XLogP4.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.31
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(5-bromothiophen-2-yl)-methylamino]-2-methylpropanoate
CID 115128742
3-(5-bromothiophen-2-yl)-3,3-difluoropropanoic acid
CID 116838346
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
ethyl 2-[3-(5-bromothiophen-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylpropanoate
CID 79471708
3-(5-bromothiophen-2-yl)-3-hydroxybutanoic acid
CID 82049863
diethyl 2,3-dimethyl-2,3-bis(trimethylsilyloxy)butanedioate
CID 139989242
ethyl 2-bromo-2-(chloromethyl)-3,3,3-trifluoropropanoate
CID 139915700
diethyl 2,2-bis(4-bromophenoxy)propanedioate
CID 154094216
ethyl 4-(5-bromothiophen-2-yl)benzoate
CID 11630973
ethyl 2-(4-bromothiophen-2-yl)-2,2-difluoroacetate
CID 166132555
2-bromo-5-(1,1-difluoroethyl)thiophene
CID 116841527
ethyl 1-(5-bromothiophen-2-yl)-3-methylpyrazole-4-carboxylate
CID 170108334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The IUPAC name of ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate (CID 178130730) is ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate.
What is the SMILES notation for ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The canonical SMILES for ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate is CCOC(=O)C(O[Si](C)(C)C)(c1ccc(Br)s1)C(F)(F)F.
What is the InChIKey of ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
The InChIKey is KOAZAXAJIQOADG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrF3O3SSi/c1-5-18-10(17)11(12(14,15)16,19-21(2,3)4)8-6-7-9(13)20-8/h6-7H,5H2,1-4H3.
What are the key properties of ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate?
ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate has a molecular weight of 405.31 g/mol, XLogP of 4.68, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-bromothiophen-2-yl)-3,3,3-trifluoro-2-trimethylsilyloxypropanoate is sourced from PubChem (CID 178130730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).