phenyl 2-diethoxyphosphoryl-2-fluoroacetate

C12H16FO5P — CID 10979130

IUPACphenyl 2-diethoxyphosphoryl-2-fluoroacetate
SMILESCCOP(=O)(OCC)C(F)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16FO5P/c1-3-16-19(15,17-4-2)11(13)12(14)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyIEHLYYHUGJNIQF-UHFFFAOYSA-N
MW290.23 g/mol
LogP3.15
Rot. Bonds7

About phenyl 2-diethoxyphosphoryl-2-fluoroacetate

phenyl 2-diethoxyphosphoryl-2-fluoroacetate (PubChem CID 10979130) has the molecular formula C12H16FO5P and a molecular weight of 290.23 g/mol. Its IUPAC name is phenyl 2-diethoxyphosphoryl-2-fluoroacetate.

Molecular Properties

Compound Namephenyl 2-diethoxyphosphoryl-2-fluoroacetate
PubChem CID10979130
Molecular FormulaC12H16FO5P
Molecular Weight290.23 g/mol
Exact Mass290.07
IUPAC Namephenyl 2-diethoxyphosphoryl-2-fluoroacetate
SMILESCCOP(=O)(OCC)C(F)C(=O)Oc1ccccc1
InChIInChI=1S/C12H16FO5P/c1-3-16-19(15,17-4-2)11(13)12(14)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3
InChIKeyIEHLYYHUGJNIQF-UHFFFAOYSA-N
XLogP3.15
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.23
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of phenyl 2-diethoxyphosphoryl-2-fluoroacetate?
The IUPAC name of phenyl 2-diethoxyphosphoryl-2-fluoroacetate (CID 10979130) is phenyl 2-diethoxyphosphoryl-2-fluoroacetate.
What is the SMILES notation for phenyl 2-diethoxyphosphoryl-2-fluoroacetate?
The canonical SMILES for phenyl 2-diethoxyphosphoryl-2-fluoroacetate is CCOP(=O)(OCC)C(F)C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 2-diethoxyphosphoryl-2-fluoroacetate?
The InChIKey is IEHLYYHUGJNIQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16FO5P/c1-3-16-19(15,17-4-2)11(13)12(14)18-10-8-6-5-7-9-10/h5-9,11H,3-4H2,1-2H3.
What are the key properties of phenyl 2-diethoxyphosphoryl-2-fluoroacetate?
phenyl 2-diethoxyphosphoryl-2-fluoroacetate has a molecular weight of 290.23 g/mol, XLogP of 3.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 2-diethoxyphosphoryl-2-fluoroacetate is sourced from PubChem (CID 10979130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).