3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole

C13H15F2N2O4P — CID 20687305

IUPAC3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(Cc1noc(-c2c(F)cccc2F)n1)OCC
InChIInChI=1S/C13H15F2N2O4P/c1-3-19-22(18,20-4-2)8-11-16-13(21-17-11)12-9(14)6-5-7-10(12)15/h5-7H,3-4,8H2,1-2H3
InChIKeyBGFYNASUDQXUOF-UHFFFAOYSA-N
MW332.24 g/mol
LogP3.78
Rot. Bonds7

About 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole

3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole (PubChem CID 20687305) has the molecular formula C13H15F2N2O4P and a molecular weight of 332.24 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
PubChem CID20687305
Molecular FormulaC13H15F2N2O4P
Molecular Weight332.24 g/mol
Exact Mass332.07
IUPAC Name3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(Cc1noc(-c2c(F)cccc2F)n1)OCC
InChIInChI=1S/C13H15F2N2O4P/c1-3-19-22(18,20-4-2)8-11-16-13(21-17-11)12-9(14)6-5-7-10(12)15/h5-7H,3-4,8H2,1-2H3
InChIKeyBGFYNASUDQXUOF-UHFFFAOYSA-N
XLogP3.78
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole (CID 20687305) is 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole is CCOP(=O)(Cc1noc(-c2c(F)cccc2F)n1)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole?
The InChIKey is BGFYNASUDQXUOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2N2O4P/c1-3-19-22(18,20-4-2)8-11-16-13(21-17-11)12-9(14)6-5-7-10(12)15/h5-7H,3-4,8H2,1-2H3.
What are the key properties of 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole?
3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole has a molecular weight of 332.24 g/mol, XLogP of 3.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 20687305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).