1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne

C9H10F7O3P — CID 12045242

IUPAC1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
SMILESCCOP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C9H10F7O3P/c1-3-18-20(17,19-4-2)6-5-7(10,11)8(12,13)9(14,15)16/h3-4H2,1-2H3
InChIKeyKEIJEBBFGKFVTB-UHFFFAOYSA-N
MW330.14 g/mol
LogP4.05
Rot. Bonds5

About 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne

1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne (PubChem CID 12045242) has the molecular formula C9H10F7O3P and a molecular weight of 330.14 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
PubChem CID12045242
Molecular FormulaC9H10F7O3P
Molecular Weight330.14 g/mol
Exact Mass330.03
IUPAC Name1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne
SMILESCCOP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C9H10F7O3P/c1-3-18-20(17,19-4-2)6-5-7(10,11)8(12,13)9(14,15)16/h3-4H2,1-2H3
InChIKeyKEIJEBBFGKFVTB-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.14
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne (CID 12045242) is 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne.
What is the SMILES notation for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The canonical SMILES for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne is CCOP(=O)(C#CC(F)(F)C(F)(F)C(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
The InChIKey is KEIJEBBFGKFVTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F7O3P/c1-3-18-20(17,19-4-2)6-5-7(10,11)8(12,13)9(14,15)16/h3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne?
1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne has a molecular weight of 330.14 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropent-1-yne is sourced from PubChem (CID 12045242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).