1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one

C8H12F5O4P — CID 11850119

IUPAC1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C8H12F5O4P/c1-3-16-18(15,17-4-2)5-6(14)7(9,10)8(11,12)13/h3-5H2,1-2H3
InChIKeyYIBBBTKZOZBLQK-UHFFFAOYSA-N
MW298.14 g/mol
LogP3.02
Rot. Bonds7

About 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one

1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one (PubChem CID 11850119) has the molecular formula C8H12F5O4P and a molecular weight of 298.14 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one
PubChem CID11850119
Molecular FormulaC8H12F5O4P
Molecular Weight298.14 g/mol
Exact Mass298.04
IUPAC Name1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C8H12F5O4P/c1-3-16-18(15,17-4-2)5-6(14)7(9,10)8(11,12)13/h3-5H2,1-2H3
InChIKeyYIBBBTKZOZBLQK-UHFFFAOYSA-N
XLogP3.02
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.14
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one (CID 11850119) is 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one is CCOP(=O)(CC(=O)C(F)(F)C(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one?
The InChIKey is YIBBBTKZOZBLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F5O4P/c1-3-16-18(15,17-4-2)5-6(14)7(9,10)8(11,12)13/h3-5H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one?
1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one has a molecular weight of 298.14 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,3,4,4,4-pentafluorobutan-2-one is sourced from PubChem (CID 11850119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).