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

C7H8ClF3N2O2 — CID 103208655

IUPAC3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C7H8ClF3N2O2/c1-4(8)6-12-5(15-13-6)2-14-3-7(9,10)11/h4H,2-3H2,1H3
InChIKeyGXDQFFRYPJDXAB-UHFFFAOYSA-N
MW244.60 g/mol
LogP2.45
Rot. Bonds4

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

3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103208655) has the molecular formula C7H8ClF3N2O2 and a molecular weight of 244.60 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103208655
Molecular FormulaC7H8ClF3N2O2
Molecular Weight244.60 g/mol
Exact Mass244.02
IUPAC Name3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(COCC(F)(F)F)n1
InChIInChI=1S/C7H8ClF3N2O2/c1-4(8)6-12-5(15-13-6)2-14-3-7(9,10)11/h4H,2-3H2,1H3
InChIKeyGXDQFFRYPJDXAB-UHFFFAOYSA-N
XLogP2.45
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 21616662
3-(Chloromethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
3-(Chloromethyl)-5-(2-methoxypropan-2-yl)-1,2,4-oxadiazole
CID 103020794
5-(Diethoxymethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 55243253
Ethyl 3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole-5-carboxylate
CID 63358074
2-[[3-(2,2,2-Trifluoroethyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 79463003
O-[[3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 103145988
O-[[3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazol-5-yl]methyl]hydroxylamine
CID 103146266
3-(Chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208652
3-(1-Chloropropyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208658
3-(1-Chlorobutyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208661
1-[5-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 103208667

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103208655) is 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is CC(Cl)c1noc(COCC(F)(F)F)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is GXDQFFRYPJDXAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2/c1-4(8)6-12-5(15-13-6)2-14-3-7(9,10)11/h4H,2-3H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 244.60 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103208655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).