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

C8H10ClF3N2O2 — CID 103145861

IUPAC5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1noc(CCCl)n1
InChIInChI=1S/C8H10ClF3N2O2/c9-3-1-7-13-6(14-16-7)2-4-15-5-8(10,11)12/h1-5H2
InChIKeyZVEXRUCITJBXNN-UHFFFAOYSA-N
MW258.63 g/mol
LogP1.97
Rot. Bonds6

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

5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (PubChem CID 103145861) has the molecular formula C8H10ClF3N2O2 and a molecular weight of 258.63 g/mol. Its IUPAC name is 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
PubChem CID103145861
Molecular FormulaC8H10ClF3N2O2
Molecular Weight258.63 g/mol
Exact Mass258.04
IUPAC Name5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole
SMILESFC(F)(F)COCCc1noc(CCCl)n1
InChIInChI=1S/C8H10ClF3N2O2/c9-3-1-7-13-6(14-16-7)2-4-15-5-8(10,11)12/h1-5H2
InChIKeyZVEXRUCITJBXNN-UHFFFAOYSA-N
XLogP1.97
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.63
LogP ≤ 51.97
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-(Chloromethyl)-3-(2-methoxyethyl)-1,2,4-oxadiazole
CID 29893201
3-(2-Chloroethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 19928664
3-(Chloromethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 43120222
5-(2-Chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392925
5-(3-Chloropropyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 61392928
5-(2-Chloroethyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954380
5-(3-Chloropropyl)-3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 79954557
5-(2-Chloroethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008203
5-(3-Chloropropyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 82008368
3-(1-Chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 102661181
3-(1-Chloropropyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 103095603
3-(1-Chloropropyl)-5-(3,3,3-trifluoropropyl)-1,2,4-oxadiazole
CID 103095696

Frequently Asked Questions

What is the IUPAC name of 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole (CID 103145861) is 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is FC(F)(F)COCCc1noc(CCCl)n1.
What is the InChIKey of 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
The InChIKey is ZVEXRUCITJBXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClF3N2O2/c9-3-1-7-13-6(14-16-7)2-4-15-5-8(10,11)12/h1-5H2.
What are the key properties of 5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole?
5-(2-chloroethyl)-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole has a molecular weight of 258.63 g/mol, XLogP of 1.97, 6 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-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 103145861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).