1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane

C12H24F2IO3P — CID 10070240

IUPAC1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane
SMILESCCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H24F2IO3P/c1-4-7-8-9-11(15)10-12(13,14)19(16,17-5-2)18-6-3/h11H,4-10H2,1-3H3
InChIKeyIAJTVVXAISJIJS-UHFFFAOYSA-N
MW412.20 g/mol
LogP5.62
Rot. Bonds11

About 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane

1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane (PubChem CID 10070240) has the molecular formula C12H24F2IO3P and a molecular weight of 412.20 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane
PubChem CID10070240
Molecular FormulaC12H24F2IO3P
Molecular Weight412.20 g/mol
Exact Mass412.05
IUPAC Name1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane
SMILESCCCCCC(I)CC(F)(F)P(=O)(OCC)OCC
InChIInChI=1S/C12H24F2IO3P/c1-4-7-8-9-11(15)10-12(13,14)19(16,17-5-2)18-6-3/h11H,4-10H2,1-3H3
InChIKeyIAJTVVXAISJIJS-UHFFFAOYSA-N
XLogP5.62
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.20
LogP ≤ 55.62
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-iodooctane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane (CID 10070240) is 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane is CCCCCC(I)CC(F)(F)P(=O)(OCC)OCC.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane?
The InChIKey is IAJTVVXAISJIJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24F2IO3P/c1-4-7-8-9-11(15)10-12(13,14)19(16,17-5-2)18-6-3/h11H,4-10H2,1-3H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane?
1-diethoxyphosphoryl-1,1-difluoro-3-iodooctane has a molecular weight of 412.20 g/mol, XLogP of 5.62, 11 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-iodooctane is sourced from PubChem (CID 10070240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).