tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)

C36H45F4I3O4Si2 — CID 161405518

IUPACtert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(I)c1F.CC(C)(C)[Si](C)(C)Oc1ccccc1F.Oc1cccc(I)c1F.Oc1cccc(I)c1F
InChIInChI=1S/C12H18FIOSi.C12H19FOSi.2C6H4FIO/c1-12(2,3)16(4,5)15-10-8-6-7-9(14)11(10)13;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;2*7-6-4(8)2-1-3-5(6)9/h6-8H,1-5H3;6-9H,1-5H3;2*1-3,9H
InChIKeyVUUDSWYFGYLTTQ-UHFFFAOYSA-N
MW1054.63 g/mol
LogP13.30
Rot. Bonds4

About tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)

tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol) (PubChem CID 161405518) has the molecular formula C36H45F4I3O4Si2 and a molecular weight of 1054.63 g/mol. Its IUPAC name is tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol).

Molecular Properties

Compound Nametert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)
PubChem CID161405518
Molecular FormulaC36H45F4I3O4Si2
Molecular Weight1054.63 g/mol
Exact Mass1053.99
IUPAC Nametert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)
SMILESCC(C)(C)[Si](C)(C)Oc1cccc(I)c1F.CC(C)(C)[Si](C)(C)Oc1ccccc1F.Oc1cccc(I)c1F.Oc1cccc(I)c1F
InChIInChI=1S/C12H18FIOSi.C12H19FOSi.2C6H4FIO/c1-12(2,3)16(4,5)15-10-8-6-7-9(14)11(10)13;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;2*7-6-4(8)2-1-3-5(6)9/h6-8H,1-5H3;6-9H,1-5H3;2*1-3,9H
InChIKeyVUUDSWYFGYLTTQ-UHFFFAOYSA-N
XLogP13.30
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001054.63
LogP ≤ 513.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)?
The IUPAC name of tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol) (CID 161405518) is tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol).
What is the SMILES notation for tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)?
The canonical SMILES for tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol) is CC(C)(C)[Si](C)(C)Oc1cccc(I)c1F.CC(C)(C)[Si](C)(C)Oc1ccccc1F.Oc1cccc(I)c1F.Oc1cccc(I)c1F.
What is the InChIKey of tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)?
The InChIKey is VUUDSWYFGYLTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FIOSi.C12H19FOSi.2C6H4FIO/c1-12(2,3)16(4,5)15-10-8-6-7-9(14)11(10)13;1-12(2,3)15(4,5)14-11-9-7-6-8-10(11)13;2*7-6-4(8)2-1-3-5(6)9/h6-8H,1-5H3;6-9H,1-5H3;2*1-3,9H.
What are the key properties of tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol)?
tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol) has a molecular weight of 1054.63 g/mol, XLogP of 13.30, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-(2-fluoro-3-iodophenoxy)-dimethylsilane;tert-butyl-(2-fluorophenoxy)-dimethylsilane;bis(2-fluoro-3-iodophenol) is sourced from PubChem (CID 161405518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).