tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane

C18H27Cl2FOSi2 — CID 162522855

IUPACtert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1c(Cl)cc(C#C[Si](C)(C)C)c(F)c1Cl
InChIInChI=1S/C18H27Cl2FOSi2/c1-18(2,3)24(7,8)22-12-14-15(19)11-13(17(21)16(14)20)9-10-23(4,5)6/h11H,12H2,1-8H3
InChIKeyCIZAURMMTBCWAD-UHFFFAOYSA-N
MW405.49 g/mol
LogP6.88
Rot. Bonds3

About tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane

tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane (PubChem CID 162522855) has the molecular formula C18H27Cl2FOSi2 and a molecular weight of 405.49 g/mol. Its IUPAC name is tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane
PubChem CID162522855
Molecular FormulaC18H27Cl2FOSi2
Molecular Weight405.49 g/mol
Exact Mass404.10
IUPAC Nametert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane
SMILESCC(C)(C)[Si](C)(C)OCc1c(Cl)cc(C#C[Si](C)(C)C)c(F)c1Cl
InChIInChI=1S/C18H27Cl2FOSi2/c1-18(2,3)24(7,8)22-12-14-15(19)11-13(17(21)16(14)20)9-10-23(4,5)6/h11H,12H2,1-8H3
InChIKeyCIZAURMMTBCWAD-UHFFFAOYSA-N
XLogP6.88
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.49
LogP ≤ 56.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane (CID 162522855) is tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane is CC(C)(C)[Si](C)(C)OCc1c(Cl)cc(C#C[Si](C)(C)C)c(F)c1Cl.
What is the InChIKey of tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane?
The InChIKey is CIZAURMMTBCWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27Cl2FOSi2/c1-18(2,3)24(7,8)22-12-14-15(19)11-13(17(21)16(14)20)9-10-23(4,5)6/h11H,12H2,1-8H3.
What are the key properties of tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane?
tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane has a molecular weight of 405.49 g/mol, XLogP of 6.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[[2,6-dichloro-3-fluoro-4-(2-trimethylsilylethynyl)phenyl]methoxy]-dimethylsilane is sourced from PubChem (CID 162522855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).