2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene

C16H25BrF4OSi — CID 157158193

IUPAC2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene
SMILESCC(C)(C)[Si](C)(C)OCCBr.Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H19BrOSi.C8H6F4/c1-8(2,3)11(4,5)10-7-6-9;1-5-2-3-7(9)6(4-5)8(10,11)12/h6-7H2,1-5H3;2-4H,1H3
InChIKeyAMBDXEKJTMXUDA-UHFFFAOYSA-N
MW417.36 g/mol
LogP6.56
Rot. Bonds3

About 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene

2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene (PubChem CID 157158193) has the molecular formula C16H25BrF4OSi and a molecular weight of 417.36 g/mol. Its IUPAC name is 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene.

Molecular Properties

Compound Name2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene
PubChem CID157158193
Molecular FormulaC16H25BrF4OSi
Molecular Weight417.36 g/mol
Exact Mass416.08
IUPAC Name2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene
SMILESCC(C)(C)[Si](C)(C)OCCBr.Cc1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C8H19BrOSi.C8H6F4/c1-8(2,3)11(4,5)10-7-6-9;1-5-2-3-7(9)6(4-5)8(10,11)12/h6-7H2,1-5H3;2-4H,1H3
InChIKeyAMBDXEKJTMXUDA-UHFFFAOYSA-N
XLogP6.56
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.36
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene?
The IUPAC name of 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene (CID 157158193) is 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene.
What is the SMILES notation for 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene?
The canonical SMILES for 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene is CC(C)(C)[Si](C)(C)OCCBr.Cc1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene?
The InChIKey is AMBDXEKJTMXUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19BrOSi.C8H6F4/c1-8(2,3)11(4,5)10-7-6-9;1-5-2-3-7(9)6(4-5)8(10,11)12/h6-7H2,1-5H3;2-4H,1H3.
What are the key properties of 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene?
2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene has a molecular weight of 417.36 g/mol, XLogP of 6.56, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromoethoxy-tert-butyl-dimethylsilane;1-fluoro-4-methyl-2-(trifluoromethyl)benzene is sourced from PubChem (CID 157158193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).