1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane

C11H22F2IO3P — CID 10363456

IUPAC1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane
SMILESCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H22F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h10H,4-9H2,1-3H3
InChIKeyKEJXOCYLJSQVNG-UHFFFAOYSA-N
MW398.17 g/mol
LogP5.23
Rot. Bonds10

About 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane

1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane (PubChem CID 10363456) has the molecular formula C11H22F2IO3P and a molecular weight of 398.17 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane
PubChem CID10363456
Molecular FormulaC11H22F2IO3P
Molecular Weight398.17 g/mol
Exact Mass398.03
IUPAC Name1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane
SMILESCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C11H22F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h10H,4-9H2,1-3H3
InChIKeyKEJXOCYLJSQVNG-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.17
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-iodoheptane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane (CID 10363456) is 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane is CCCCC(I)CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane?
The InChIKey is KEJXOCYLJSQVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22F2IO3P/c1-4-7-8-10(14)9-11(12,13)18(15,16-5-2)17-6-3/h10H,4-9H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane?
1-diethoxyphosphoryl-1,1-difluoro-3-iodoheptane has a molecular weight of 398.17 g/mol, XLogP of 5.23, 10 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-iodoheptane is sourced from PubChem (CID 10363456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).