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

C6H6ClF3N2O2 — CID 103208652

IUPAC3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1nc(CCl)no1
InChIInChI=1S/C6H6ClF3N2O2/c7-1-4-11-5(14-12-4)2-13-3-6(8,9)10/h1-3H2
InChIKeyLLLAAOMZIXXEMG-UHFFFAOYSA-N
MW230.57 g/mol
LogP1.89
Rot. Bonds4

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

3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (PubChem CID 103208652) has the molecular formula C6H6ClF3N2O2 and a molecular weight of 230.57 g/mol. Its IUPAC name is 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
PubChem CID103208652
Molecular FormulaC6H6ClF3N2O2
Molecular Weight230.57 g/mol
Exact Mass230.01
IUPAC Name3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
SMILESFC(F)(F)COCc1nc(CCl)no1
InChIInChI=1S/C6H6ClF3N2O2/c7-1-4-11-5(14-12-4)2-13-3-6(8,9)10/h1-3H2
InChIKeyLLLAAOMZIXXEMG-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

3-(Chloromethyl)-5-(methoxymethyl)-1,2,4-oxadiazole
CID 21616662
Ethyl 3-chloromethyl-[1,2,4]oxadiazole-5-carboxylate
CID 27282007
3-(Chloromethyl)-5-(ethoxymethyl)-1,2,4-oxadiazole
CID 33788415
3-(Chloromethyl)-5-(diethoxymethyl)-1,2,4-oxadiazole
CID 132351124
3-(1-Chloroethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103208655
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
[5-(2,2,2-Trifluoroethoxymethyl)-1,2,4-oxadiazol-3-yl]methanol
CID 103208664
3-Chloro-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103211796
5-(Chloromethyl)-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-oxadiazole
CID 103472293
5-(Chloromethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472295
5-(2-Chloroethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 103472300

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole (CID 103208652) is 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is FC(F)(F)COCc1nc(CCl)no1.
What is the InChIKey of 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is LLLAAOMZIXXEMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O2/c7-1-4-11-5(14-12-4)2-13-3-6(8,9)10/h1-3H2.
What are the key properties of 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole?
3-(chloromethyl)-5-(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 3-(chloromethyl)-5-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 103208652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).