[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate

C11H20F4O7P2 — CID 13196896

IUPAC[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)10(9(12)11(13,14)15)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyDTKFLJHYGKAASD-MDZDMXLPSA-N
MW402.21 g/mol
LogP5.15
Rot. Bonds11

About [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate

[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate (PubChem CID 13196896) has the molecular formula C11H20F4O7P2 and a molecular weight of 402.21 g/mol. Its IUPAC name is [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate.

Molecular Properties

Compound Name[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
PubChem CID13196896
Molecular FormulaC11H20F4O7P2
Molecular Weight402.21 g/mol
Exact Mass402.06
IUPAC Name[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate
SMILESCCOP(=O)(OCC)O/C(=C(\F)C(F)(F)F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)10(9(12)11(13,14)15)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+
InChIKeyDTKFLJHYGKAASD-MDZDMXLPSA-N
XLogP5.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.21
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The IUPAC name of [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate (CID 13196896) is [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate.
What is the SMILES notation for [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The canonical SMILES for [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate is CCOP(=O)(OCC)O/C(=C(\F)C(F)(F)F)P(=O)(OCC)OCC.
What is the InChIKey of [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
The InChIKey is DTKFLJHYGKAASD-MDZDMXLPSA-N. The full InChI is InChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)10(9(12)11(13,14)15)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3/b10-9+.
What are the key properties of [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate?
[(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate has a molecular weight of 402.21 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-diethoxyphosphoryl-2,3,3,3-tetrafluoroprop-1-enyl] diethyl phosphate is sourced from PubChem (CID 13196896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).