1-diethoxyphosphoryl-1,1-difluoro-3-iodononane

C13H26F2IO3P — CID 10071090

IUPAC1-diethoxyphosphoryl-1,1-difluoro-3-iodononane
SMILESCCCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H26F2IO3P/c1-4-7-8-9-10-12(16)11-13(14,15)20(17,18-5-2)19-6-3/h12H,4-11H2,1-3H3
InChIKeyBOBWQDCMXCZRMS-UHFFFAOYSA-N
MW426.22 g/mol
LogP6.01
Rot. Bonds12

About 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane

1-diethoxyphosphoryl-1,1-difluoro-3-iodononane (PubChem CID 10071090) has the molecular formula C13H26F2IO3P and a molecular weight of 426.22 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluoro-3-iodononane
PubChem CID10071090
Molecular FormulaC13H26F2IO3P
Molecular Weight426.22 g/mol
Exact Mass426.06
IUPAC Name1-diethoxyphosphoryl-1,1-difluoro-3-iodononane
SMILESCCCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C13H26F2IO3P/c1-4-7-8-9-10-12(16)11-13(14,15)20(17,18-5-2)19-6-3/h12H,4-11H2,1-3H3
InChIKeyBOBWQDCMXCZRMS-UHFFFAOYSA-N
XLogP6.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.22
LogP ≤ 56.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane (CID 10071090) is 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane is CCCCCCC(I)CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane?
The InChIKey is BOBWQDCMXCZRMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F2IO3P/c1-4-7-8-9-10-12(16)11-13(14,15)20(17,18-5-2)19-6-3/h12H,4-11H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane?
1-diethoxyphosphoryl-1,1-difluoro-3-iodononane has a molecular weight of 426.22 g/mol, XLogP of 6.01, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-1,1-difluoro-3-iodononane is sourced from PubChem (CID 10071090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).