5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole

C8H9ClF4N2O2 — CID 103472298

IUPAC5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)C(F)(F)COCc1noc(CCCl)n1
InChIInChI=1S/C8H9ClF4N2O2/c9-2-1-6-14-5(15-17-6)3-16-4-8(12,13)7(10)11/h7H,1-4H2
InChIKeyZEBYUJGBKGZVQO-UHFFFAOYSA-N
MW276.62 g/mol
LogP2.27
Rot. Bonds7

About 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole

5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (PubChem CID 103472298) has the molecular formula C8H9ClF4N2O2 and a molecular weight of 276.62 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
PubChem CID103472298
Molecular FormulaC8H9ClF4N2O2
Molecular Weight276.62 g/mol
Exact Mass276.03
IUPAC Name5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)C(F)(F)COCc1noc(CCCl)n1
InChIInChI=1S/C8H9ClF4N2O2/c9-2-1-6-14-5(15-17-6)3-16-4-8(12,13)7(10)11/h7H,1-4H2
InChIKeyZEBYUJGBKGZVQO-UHFFFAOYSA-N
XLogP2.27
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.62
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(1,1-Difluoro-2,2-dimethylpropoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 58044391
3-(1,1-Difluoropropoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 68081263
3-(1,1-Difluoropropoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 68081667
5-Propan-2-yl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89981814
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 90124944
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole;ethane
CID 144307300
5-(2-Chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392925
5-(2-Chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954380
5-(2-Chloroethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008203
5-(Chloromethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145858
5-(Chloromethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145859
5-(2-Chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145860

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole (CID 103472298) is 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is FC(F)C(F)(F)COCc1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
The InChIKey is ZEBYUJGBKGZVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClF4N2O2/c9-2-1-6-14-5(15-17-6)3-16-4-8(12,13)7(10)11/h7H,1-4H2.
What are the key properties of 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole has a molecular weight of 276.62 g/mol, XLogP of 2.27, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103472298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).