1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane

C8H16F2IO3P — CID 14632758

IUPAC1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane
SMILESCCOP(=O)(OCC)C(F)(F)CCCI
InChIInChI=1S/C8H16F2IO3P/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11/h3-7H2,1-2H3
InChIKeyFMOGVTZLEXLRNH-UHFFFAOYSA-N
MW356.09 g/mol
LogP4.06
Rot. Bonds8

About 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane

1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane (PubChem CID 14632758) has the molecular formula C8H16F2IO3P and a molecular weight of 356.09 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane.

Molecular Properties

Compound Name1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane
PubChem CID14632758
Molecular FormulaC8H16F2IO3P
Molecular Weight356.09 g/mol
Exact Mass355.98
IUPAC Name1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane
SMILESCCOP(=O)(OCC)C(F)(F)CCCI
InChIInChI=1S/C8H16F2IO3P/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11/h3-7H2,1-2H3
InChIKeyFMOGVTZLEXLRNH-UHFFFAOYSA-N
XLogP4.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.09
LogP ≤ 54.06
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-4-iodobutane?
The IUPAC name of 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane (CID 14632758) is 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane.
What is the SMILES notation for 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane?
The canonical SMILES for 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane is CCOP(=O)(OCC)C(F)(F)CCCI.
What is the InChIKey of 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane?
The InChIKey is FMOGVTZLEXLRNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16F2IO3P/c1-3-13-15(12,14-4-2)8(9,10)6-5-7-11/h3-7H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane?
1-diethoxyphosphoryl-1,1-difluoro-4-iodobutane has a molecular weight of 356.09 g/mol, XLogP of 4.06, 8 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-4-iodobutane is sourced from PubChem (CID 14632758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).