[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene

C14H11F9OSe — CID 10503475

IUPAC[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene
SMILESCCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F9OSe/c1-2-24-10(8-25-9-6-4-3-5-7-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-8H,2H2,1H3/b10-8+
InChIKeyTZAYGRCGSZPBLG-CSKARUKUSA-N
MW445.18 g/mol
LogP4.36
Rot. Bonds7

About [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene

[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene (PubChem CID 10503475) has the molecular formula C14H11F9OSe and a molecular weight of 445.18 g/mol. Its IUPAC name is [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene.

Molecular Properties

Compound Name[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene
PubChem CID10503475
Molecular FormulaC14H11F9OSe
Molecular Weight445.18 g/mol
Exact Mass445.98
IUPAC Name[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene
SMILESCCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C14H11F9OSe/c1-2-24-10(8-25-9-6-4-3-5-7-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-8H,2H2,1H3/b10-8+
InChIKeyTZAYGRCGSZPBLG-CSKARUKUSA-N
XLogP4.36
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.18
LogP ≤ 54.36
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-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene?
The IUPAC name of [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene (CID 10503475) is [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene.
What is the SMILES notation for [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene?
The canonical SMILES for [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene is CCO/C(=C/[Se]c1ccccc1)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene?
The InChIKey is TZAYGRCGSZPBLG-CSKARUKUSA-N. The full InChI is InChI=1S/C14H11F9OSe/c1-2-24-10(8-25-9-6-4-3-5-7-9)11(15,16)12(17,18)13(19,20)14(21,22)23/h3-8H,2H2,1H3/b10-8+.
What are the key properties of [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene?
[(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene has a molecular weight of 445.18 g/mol, XLogP of 4.36, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-ethoxy-3,3,4,4,5,5,6,6,6-nonafluorohex-1-enyl]selanylbenzene is sourced from PubChem (CID 10503475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).