[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane

C26H21F3SSi — CID 132571291

IUPAC[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane
SMILESC=CCC(F)(F)c1cc(-c2ccsc2)ccc1[Si](F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21F3SSi/c1-2-16-26(27,28)24-18-20(21-15-17-30-19-21)13-14-25(24)31(29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-15,17-19H,1,16H2
InChIKeyIPMXMKDQYBWEAS-UHFFFAOYSA-N
MW450.60 g/mol
LogP6.02
Rot. Bonds7

About [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane

[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane (PubChem CID 132571291) has the molecular formula C26H21F3SSi and a molecular weight of 450.60 g/mol. Its IUPAC name is [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane.

Molecular Properties

Compound Name[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane
PubChem CID132571291
Molecular FormulaC26H21F3SSi
Molecular Weight450.60 g/mol
Exact Mass450.11
IUPAC Name[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane
SMILESC=CCC(F)(F)c1cc(-c2ccsc2)ccc1[Si](F)(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H21F3SSi/c1-2-16-26(27,28)24-18-20(21-15-17-30-19-21)13-14-25(24)31(29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-15,17-19H,1,16H2
InChIKeyIPMXMKDQYBWEAS-UHFFFAOYSA-N
XLogP6.02
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.60
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'silicon_halogen', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane?
The IUPAC name of [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane (CID 132571291) is [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane.
What is the SMILES notation for [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane?
The canonical SMILES for [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane is C=CCC(F)(F)c1cc(-c2ccsc2)ccc1[Si](F)(c1ccccc1)c1ccccc1.
What is the InChIKey of [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane?
The InChIKey is IPMXMKDQYBWEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3SSi/c1-2-16-26(27,28)24-18-20(21-15-17-30-19-21)13-14-25(24)31(29,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h2-15,17-19H,1,16H2.
What are the key properties of [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane?
[2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane has a molecular weight of 450.60 g/mol, XLogP of 6.02, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,1-difluorobut-3-enyl)-4-thiophen-3-ylphenyl]-fluoro-diphenylsilane is sourced from PubChem (CID 132571291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).