5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

C8H11ClF2N2O2 — CID 103145862

IUPAC5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C8H11ClF2N2O2/c1-5(9)8-12-7(13-15-8)2-3-14-4-6(10)11/h5-6H,2-4H2,1H3
InChIKeyLAECXTZZEYDWBI-UHFFFAOYSA-N
MW240.64 g/mol
LogP2.19
Rot. Bonds6

About 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole

5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103145862) has the molecular formula C8H11ClF2N2O2 and a molecular weight of 240.64 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103145862
Molecular FormulaC8H11ClF2N2O2
Molecular Weight240.64 g/mol
Exact Mass240.05
IUPAC Name5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CCOCC(F)F)no1
InChIInChI=1S/C8H11ClF2N2O2/c1-5(9)8-12-7(13-15-8)2-3-14-4-6(10)11/h5-6H,2-4H2,1H3
InChIKeyLAECXTZZEYDWBI-UHFFFAOYSA-N
XLogP2.19
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.64
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(1-Chloroethyl)-3-ethyl-1,2,4-oxadiazole
CID 19764151
5-(1-Chloroethyl)-3-propyl-1,2,4-oxadiazole
CID 19764160
5-(Chloromethyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 29893201
5-(Chloromethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 54595654
5-(Chloromethyl)-3-(1,1-difluoroethyl)-1,2,4-oxadiazole
CID 58456730
5-(Chloromethyl)-3-(2-fluoropropan-2-yl)-1,2,4-oxadiazole
CID 58456668
5-(Chloromethyl)-3-(1-fluoroethyl)-1,2,4-oxadiazole
CID 123466204
3-(Chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 43120222
5-(1-Chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392926
5-(Chloromethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954186
5-(1-Chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954381
5-(1-Chloroethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008285

Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103145862) is 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is CC(Cl)c1nc(CCOCC(F)F)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is LAECXTZZEYDWBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClF2N2O2/c1-5(9)8-12-7(13-15-8)2-3-14-4-6(10)11/h5-6H,2-4H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 240.64 g/mol, XLogP of 2.19, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103145862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).