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

C7H8ClF3N2O2 — CID 103472300

IUPAC5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1noc(CCCl)n1
InChIInChI=1S/C7H8ClF3N2O2/c8-2-1-6-12-5(13-15-6)3-14-4-7(9,10)11/h1-4H2
InChIKeyTVQJELIOESBDPD-UHFFFAOYSA-N
MW244.60 g/mol
LogP1.93
Rot. Bonds5

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

5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103472300) has the molecular formula C7H8ClF3N2O2 and a molecular weight of 244.60 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103472300
Molecular FormulaC7H8ClF3N2O2
Molecular Weight244.60 g/mol
Exact Mass244.02
IUPAC Name5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1noc(CCCl)n1
InChIInChI=1S/C7H8ClF3N2O2/c8-2-1-6-12-5(13-15-6)3-14-4-7(9,10)11/h1-4H2
InChIKeyTVQJELIOESBDPD-UHFFFAOYSA-N
XLogP1.93
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.60
LogP ≤ 51.93
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-(2-Chloroethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19928664
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-methyl-1,2,4-oxadiazole
CID 90124930
3-(1,1-Difluoroethoxymethyl)-5-propan-2-yl-1,2,4-oxadiazole
CID 90124944
3-[[Difluoro(iodo)methoxy]methyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 117681604
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

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103472300) is 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is FC(F)(F)COCc1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is TVQJELIOESBDPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClF3N2O2/c8-2-1-6-12-5(13-15-6)3-14-4-7(9,10)11/h1-4H2.
What are the key properties of 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 244.60 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103472300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).