[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane

C15H21BrF4OSi — CID 169498256

IUPAC[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(CBr)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H21BrF4OSi/c1-14(2,3)22(4,5)21-13(9-16)10-6-7-12(17)11(8-10)15(18,19)20/h6-8,13H,9H2,1-5H3
InChIKeyWMWWOQBVMUHYPE-UHFFFAOYSA-N
MW401.31 g/mol
LogP6.30
Rot. Bonds4

About [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane

[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane (PubChem CID 169498256) has the molecular formula C15H21BrF4OSi and a molecular weight of 401.31 g/mol. Its IUPAC name is [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane
PubChem CID169498256
Molecular FormulaC15H21BrF4OSi
Molecular Weight401.31 g/mol
Exact Mass400.05
IUPAC Name[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OC(CBr)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C15H21BrF4OSi/c1-14(2,3)22(4,5)21-13(9-16)10-6-7-12(17)11(8-10)15(18,19)20/h6-8,13H,9H2,1-5H3
InChIKeyWMWWOQBVMUHYPE-UHFFFAOYSA-N
XLogP6.30
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.31
LogP ≤ 56.30
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-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane?
The IUPAC name of [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane (CID 169498256) is [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane.
What is the SMILES notation for [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane?
The canonical SMILES for [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane is CC(C)(C)[Si](C)(C)OC(CBr)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane?
The InChIKey is WMWWOQBVMUHYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrF4OSi/c1-14(2,3)22(4,5)21-13(9-16)10-6-7-12(17)11(8-10)15(18,19)20/h6-8,13H,9H2,1-5H3.
What are the key properties of [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane?
[2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane has a molecular weight of 401.31 g/mol, XLogP of 6.30, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-1-[4-fluoro-3-(trifluoromethyl)phenyl]ethoxy]-tert-butyl-dimethylsilane is sourced from PubChem (CID 169498256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).