3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole

C13H16FN2O4P — CID 86661559

IUPAC3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(Cc1noc(-c2cccc(F)c2)n1)OCC
InChIInChI=1S/C13H16FN2O4P/c1-3-18-21(17,19-4-2)9-12-15-13(20-16-12)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyZLJYPCAVMGIBSY-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.64
Rot. Bonds7

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

3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole (PubChem CID 86661559) has the molecular formula C13H16FN2O4P and a molecular weight of 314.25 g/mol. Its IUPAC name is 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
PubChem CID86661559
Molecular FormulaC13H16FN2O4P
Molecular Weight314.25 g/mol
Exact Mass314.08
IUPAC Name3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole
SMILESCCOP(=O)(Cc1noc(-c2cccc(F)c2)n1)OCC
InChIInChI=1S/C13H16FN2O4P/c1-3-18-21(17,19-4-2)9-12-15-13(20-16-12)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3
InChIKeyZLJYPCAVMGIBSY-UHFFFAOYSA-N
XLogP3.64
TPSA74.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(diethoxyphosphorylmethyl)-5-(2,6-difluorophenyl)-1,2,4-oxadiazole
CID 20687305
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115079227
5-(3-fluorophenyl)-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42692369
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-N-methylpropan-2-amine
CID 115079254
3-[(4-fluoro-2-methylphenoxy)methyl]-5-(3-fluorophenyl)-1,2,4-oxadiazole
CID 42692377
ethyl formate;5-(3-fluorophenyl)-3-(piperazin-1-ylmethyl)-1,2,4-oxadiazole
CID 158104892
5-(3-fluorophenyl)-3-[(2,3,5-trimethylphenoxy)methyl]-1,2,4-oxadiazole
CID 42692370
2-ethyl-3-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]quinazolin-4-one
CID 53060260
2-amino-N-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]-2-methylpentanamide
CID 167782328
1-[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]-2-methoxyethanamine
CID 104633731
dimethyl 5-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methylsulfamoyl]benzene-1,3-dicarboxylate
CID 99802904
2-[4-[[5-(3-fluorophenyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl formate
CID 174476302

Frequently Asked Questions

What is the IUPAC name of 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole (CID 86661559) is 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole is CCOP(=O)(Cc1noc(-c2cccc(F)c2)n1)OCC.
What is the InChIKey of 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole?
The InChIKey is ZLJYPCAVMGIBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN2O4P/c1-3-18-21(17,19-4-2)9-12-15-13(20-16-12)10-6-5-7-11(14)8-10/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole?
3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole has a molecular weight of 314.25 g/mol, XLogP of 3.64, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxyphosphorylmethyl)-5-(3-fluorophenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86661559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).