(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate

C11H20F4O7P2 — CID 3057425

IUPAC(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)11(14,15)9(10(12)13)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3
InChIKeyMYHZUIZKAADVJU-UHFFFAOYSA-N
MW402.21 g/mol
LogP5.15
Rot. Bonds12

About (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate

(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate (PubChem CID 3057425) has the molecular formula C11H20F4O7P2 and a molecular weight of 402.21 g/mol. Its IUPAC name is (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate.

Molecular Properties

Compound Name(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate
PubChem CID3057425
Molecular FormulaC11H20F4O7P2
Molecular Weight402.21 g/mol
Exact Mass402.06
IUPAC Name(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate
SMILESCCOP(=O)(OCC)OC(=C(F)F)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)11(14,15)9(10(12)13)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3
InChIKeyMYHZUIZKAADVJU-UHFFFAOYSA-N
XLogP5.15
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
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 (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate?
The IUPAC name of (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate (CID 3057425) is (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate.
What is the SMILES notation for (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate?
The canonical SMILES for (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate is CCOP(=O)(OCC)OC(=C(F)F)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate?
The InChIKey is MYHZUIZKAADVJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20F4O7P2/c1-5-18-23(16,19-6-2)11(14,15)9(10(12)13)22-24(17,20-7-3)21-8-4/h5-8H2,1-4H3.
What are the key properties of (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate?
(3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate has a molecular weight of 402.21 g/mol, XLogP of 5.15, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-diethoxyphosphoryl-1,1,3,3-tetrafluoroprop-1-en-2-yl) diethyl phosphate is sourced from PubChem (CID 3057425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).