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

C6H6ClF3N2O2 — CID 103472295

IUPAC5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1noc(CCl)n1
InChIInChI=1S/C6H6ClF3N2O2/c7-1-5-11-4(12-14-5)2-13-3-6(8,9)10/h1-3H2
InChIKeyICQORXOBJCSTRT-UHFFFAOYSA-N
MW230.57 g/mol
LogP1.89
Rot. Bonds4

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

5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103472295) has the molecular formula C6H6ClF3N2O2 and a molecular weight of 230.57 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103472295
Molecular FormulaC6H6ClF3N2O2
Molecular Weight230.57 g/mol
Exact Mass230.01
IUPAC Name5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1noc(CCl)n1
InChIInChI=1S/C6H6ClF3N2O2/c7-1-5-11-4(12-14-5)2-13-3-6(8,9)10/h1-3H2
InChIKeyICQORXOBJCSTRT-UHFFFAOYSA-N
XLogP1.89
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.57
LogP ≤ 51.89
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

Ethyl 5-(chloromethyl)-1,2,4-oxadiazole-3-carboxylate
CID 42605226
5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 13563301
5-(Chloromethyl)-3-(methoxymethyl)-1,2,4-oxadiazole
CID 25219243
5-(Chloromethyl)-3-(difluoromethyl)-1,2,4-oxadiazole
CID 121553666
3-(1,1-Difluoropropoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 68081263
5-Methyl-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 89983913
3-(1,1-Difluoroethoxymethyl)-5-methyl-1,2,4-oxadiazole
CID 90124930
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-(1-Chloroethyl)-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145862
5-(1-Chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103145863
3-(Chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208652

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103472295) is 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is FC(F)(F)COCc1noc(CCl)n1.
What is the InChIKey of 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is ICQORXOBJCSTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2/c7-1-5-11-4(12-14-5)2-13-3-6(8,9)10/h1-3H2.
What are the key properties of 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 230.57 g/mol, XLogP of 1.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103472295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).