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

C10H10F13O3P — CID 91997797

IUPAC8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C10H10F13O3P/c1-25-27(24,26-2)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H2,1-2H3
InChIKeyMJRRAUCJAYEEOS-UHFFFAOYSA-N
MW456.14 g/mol
LogP5.60
Rot. Bonds9

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

8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (PubChem CID 91997797) has the molecular formula C10H10F13O3P and a molecular weight of 456.14 g/mol. Its IUPAC name is 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.

Molecular Properties

Compound Name8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
PubChem CID91997797
Molecular FormulaC10H10F13O3P
Molecular Weight456.14 g/mol
Exact Mass456.02
IUPAC Name8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane
SMILESCOP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC
InChIInChI=1S/C10H10F13O3P/c1-25-27(24,26-2)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H2,1-2H3
InChIKeyMJRRAUCJAYEEOS-UHFFFAOYSA-N
XLogP5.60
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.14
LogP ≤ 55.60
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-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The IUPAC name of 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane (CID 91997797) is 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane.
What is the SMILES notation for 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The canonical SMILES for 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is COP(=O)(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)OC.
What is the InChIKey of 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
The InChIKey is MJRRAUCJAYEEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F13O3P/c1-25-27(24,26-2)4-3-5(11,12)6(13,14)7(15,16)8(17,18)9(19,20)10(21,22)23/h3-4H2,1-2H3.
What are the key properties of 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane?
8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane has a molecular weight of 456.14 g/mol, XLogP of 5.60, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-dimethoxyphosphoryl-1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluorooctane is sourced from PubChem (CID 91997797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).