[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene

C12H11F5OSe — CID 10617475

IUPAC[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene
SMILESCCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5OSe/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyKHFMMMQOTVHCJV-CSKARUKUSA-N
MW345.17 g/mol
LogP3.09
Rot. Bonds5

About [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene

[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene (PubChem CID 10617475) has the molecular formula C12H11F5OSe and a molecular weight of 345.17 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene
PubChem CID10617475
Molecular FormulaC12H11F5OSe
Molecular Weight345.17 g/mol
Exact Mass345.99
IUPAC Name[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene
SMILESCCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)F
InChIInChI=1S/C12H11F5OSe/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+
InChIKeyKHFMMMQOTVHCJV-CSKARUKUSA-N
XLogP3.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.17
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene (CID 10617475) is [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene is CCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene?
The InChIKey is KHFMMMQOTVHCJV-CSKARUKUSA-N. The full InChI is InChI=1S/C12H11F5OSe/c1-2-18-10(11(13,14)12(15,16)17)8-19-9-6-4-3-5-7-9/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene?
[(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene has a molecular weight of 345.17 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,4,4,4-pentafluorobut-1-enyl]selanylbenzene is sourced from PubChem (CID 10617475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).