3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane

C16H24BrFOSi — CID 66671495

IUPAC3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H24BrFOSi/c1-12(13-7-8-15(18)14(17)11-13)9-10-19-20(5,6)16(2,3)4/h7-8,11H,1,9-10H2,2-6H3
InChIKeyTTXMYWABQBAVPA-UHFFFAOYSA-N
MW359.36 g/mol
LogP6.01
Rot. Bonds5

About 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane

3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane (PubChem CID 66671495) has the molecular formula C16H24BrFOSi and a molecular weight of 359.36 g/mol. Its IUPAC name is 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane
PubChem CID66671495
Molecular FormulaC16H24BrFOSi
Molecular Weight359.36 g/mol
Exact Mass358.08
IUPAC Name3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane
SMILESC=C(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Br)c1
InChIInChI=1S/C16H24BrFOSi/c1-12(13-7-8-15(18)14(17)11-13)9-10-19-20(5,6)16(2,3)4/h7-8,11H,1,9-10H2,2-6H3
InChIKeyTTXMYWABQBAVPA-UHFFFAOYSA-N
XLogP6.01
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.36
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane?
The IUPAC name of 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane (CID 66671495) is 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane.
What is the SMILES notation for 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane?
The canonical SMILES for 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane is C=C(CCO[Si](C)(C)C(C)(C)C)c1ccc(F)c(Br)c1.
What is the InChIKey of 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane?
The InChIKey is TTXMYWABQBAVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrFOSi/c1-12(13-7-8-15(18)14(17)11-13)9-10-19-20(5,6)16(2,3)4/h7-8,11H,1,9-10H2,2-6H3.
What are the key properties of 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane?
3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane has a molecular weight of 359.36 g/mol, XLogP of 6.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-4-fluorophenyl)but-3-enoxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 66671495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).