8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

C12H14F13O3P — CID 11070933

IUPAC8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C12H14F13O3P/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6H2,1-2H3
InChIKeyYPQKUXRTMVAZPK-UHFFFAOYSA-N
MW484.19 g/mol
LogP6.38
Rot. Bonds11

About 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane

8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 11070933) has the molecular formula C12H14F13O3P and a molecular weight of 484.19 g/mol. Its IUPAC name is 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID11070933
Molecular FormulaC12H14F13O3P
Molecular Weight484.19 g/mol
Exact Mass484.05
IUPAC Name8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC
InChIInChI=1S/C12H14F13O3P/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6H2,1-2H3
InChIKeyYPQKUXRTMVAZPK-UHFFFAOYSA-N
XLogP6.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.19
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 11070933) is 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is CCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OCC.
What is the InChIKey of 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The InChIKey is YPQKUXRTMVAZPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F13O3P/c1-3-27-29(26,28-4-2)6-5-7(13,14)8(15,16)9(17,18)10(19,20)11(21,22)12(23,24)25/h3-6H2,1-2H3.
What are the key properties of 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 484.19 g/mol, XLogP of 6.38, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-diethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is sourced from PubChem (CID 11070933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).