1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane

C12H20F8O6P2 — CID 10096428

IUPAC1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H20F8O6P2/c1-5-23-27(21,24-6-2)11(17,18)9(13,14)10(15,16)12(19,20)28(22,25-7-3)26-8-4/h5-8H2,1-4H3
InChIKeyOCIYAVLIXNJNGM-UHFFFAOYSA-N
MW474.22 g/mol
LogP5.97
Rot. Bonds13

About 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane

1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane (PubChem CID 10096428) has the molecular formula C12H20F8O6P2 and a molecular weight of 474.22 g/mol. Its IUPAC name is 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane.

Molecular Properties

Compound Name1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane
PubChem CID10096428
Molecular FormulaC12H20F8O6P2
Molecular Weight474.22 g/mol
Exact Mass474.06
IUPAC Name1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane
SMILESCCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H20F8O6P2/c1-5-23-27(21,24-6-2)11(17,18)9(13,14)10(15,16)12(19,20)28(22,25-7-3)26-8-4/h5-8H2,1-4H3
InChIKeyOCIYAVLIXNJNGM-UHFFFAOYSA-N
XLogP5.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.22
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane?
The IUPAC name of 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane (CID 10096428) is 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane.
What is the SMILES notation for 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane?
The canonical SMILES for 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane is CCOP(=O)(OCC)C(F)(F)C(F)(F)C(F)(F)C(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane?
The InChIKey is OCIYAVLIXNJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F8O6P2/c1-5-23-27(21,24-6-2)11(17,18)9(13,14)10(15,16)12(19,20)28(22,25-7-3)26-8-4/h5-8H2,1-4H3.
What are the key properties of 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane?
1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane has a molecular weight of 474.22 g/mol, XLogP of 5.97, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(diethoxyphosphoryl)-1,1,2,2,3,3,4,4-octafluorobutane is sourced from PubChem (CID 10096428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).