1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one

C9H12F7O4P — CID 134875289

IUPAC1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C9H12F7O4P/c1-3-19-21(18,20-4-2)5-6(17)7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3
InChIKeyWLKWGYDZZOSQBF-UHFFFAOYSA-N
MW348.15 g/mol
LogP3.65
Rot. Bonds8

About 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one

1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one (PubChem CID 134875289) has the molecular formula C9H12F7O4P and a molecular weight of 348.15 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one.

Molecular Properties

Compound Name1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
PubChem CID134875289
Molecular FormulaC9H12F7O4P
Molecular Weight348.15 g/mol
Exact Mass348.04
IUPAC Name1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
SMILESCCOP(=O)(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C9H12F7O4P/c1-3-19-21(18,20-4-2)5-6(17)7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3
InChIKeyWLKWGYDZZOSQBF-UHFFFAOYSA-N
XLogP3.65
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.15
LogP ≤ 53.65
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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Related Compounds

Diethyl (3,3,3-trifluoro-2-oxopropyl)phosphonate
CID 10988630
1-Dimethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 11809352
1-Di(propan-2-yloxy)phosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one
CID 134875405
5-Diethoxyphosphoryl-5,5-difluoropentan-2-one
CID 10355136
3-Diethoxyphosphoryl-4,4,4-trifluoro-3-(trifluoromethyl)butan-2-one
CID 13267238
1-Methyl-2-oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11001592
2-Oxopropylphosphonic acid bis(2,2,2-trifluoroethyl) ester
CID 11023032
1-Dimethoxyphosphoryl-3-fluoropentan-2-one
CID 21522850
1-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 23404663
1-Dimethoxyphosphoryl-3,3-difluorohexan-2-one
CID 54573936
4-[Bis(1,1,2,2,2-pentafluoroethoxy)phosphoryl]butan-2-one
CID 87462654
4-[Bis(2,2,2-trifluoroethoxy)phosphoryl]butan-2-one
CID 87462843

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The IUPAC name of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one (CID 134875289) is 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one.
What is the SMILES notation for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The canonical SMILES for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one is CCOP(=O)(CC(=O)C(F)(F)C(F)(F)C(F)(F)F)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one?
The InChIKey is WLKWGYDZZOSQBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F7O4P/c1-3-19-21(18,20-4-2)5-6(17)7(10,11)8(12,13)9(14,15)16/h3-5H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one?
1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one has a molecular weight of 348.15 g/mol, XLogP of 3.65, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-3,3,4,4,5,5,5-heptafluoropentan-2-one is sourced from PubChem (CID 134875289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).