Diethyl fluorophosphate

C4H10FO3P — CID 67752

IUPAC1-[ethoxy(fluoro)phosphoryl]oxyethane
SMILESCCOP(=O)(OCC)F
InChIInChI=1S/C4H10FO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
InChIKeyWXSIQKMFCCUZFJ-UHFFFAOYSA-N
MW156.09 g/mol
LogP0.70
Rot. Bonds4

About Diethyl fluorophosphate

Diethyl fluorophosphate (PubChem CID 67752) has the molecular formula C4H10FO3P and a molecular weight of 156.09 g/mol. Its IUPAC name is 1-[ethoxy(fluoro)phosphoryl]oxyethane.

Molecular Properties

Compound NameDiethyl fluorophosphate
PubChem CID67752
Molecular FormulaC4H10FO3P
Molecular Weight156.09 g/mol
Exact Mass156.04
IUPAC Name1-[ethoxy(fluoro)phosphoryl]oxyethane
SMILESCCOP(=O)(OCC)F
InChIInChI=1S/C4H10FO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3
InChIKeyWXSIQKMFCCUZFJ-UHFFFAOYSA-N
XLogP0.70
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms9
Complexity106

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.09
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of Diethyl fluorophosphate?
The IUPAC name of Diethyl fluorophosphate (CID 67752) is 1-[ethoxy(fluoro)phosphoryl]oxyethane.
What is the SMILES notation for Diethyl fluorophosphate?
The canonical SMILES for Diethyl fluorophosphate is CCOP(=O)(OCC)F.
What is the InChIKey of Diethyl fluorophosphate?
The InChIKey is WXSIQKMFCCUZFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10FO3P/c1-3-7-9(5,6)8-4-2/h3-4H2,1-2H3.
What are the key properties of Diethyl fluorophosphate?
Diethyl fluorophosphate has a molecular weight of 156.09 g/mol, XLogP of 0.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl fluorophosphate is sourced from PubChem (CID 67752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).