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

C6H6ClF3N2O — CID 102661181

IUPAC3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(13-12-5)2-6(8,9)10/h3H,2H2,1H3
InChIKeyZFSDPWLXLPJBHI-UHFFFAOYSA-N
MW214.57 g/mol
LogP2.47
Rot. Bonds2

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

3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 102661181) has the molecular formula C6H6ClF3N2O and a molecular weight of 214.57 g/mol. Its IUPAC name is 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID102661181
Molecular FormulaC6H6ClF3N2O
Molecular Weight214.57 g/mol
Exact Mass214.01
IUPAC Name3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1noc(CC(F)(F)F)n1
InChIInChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(13-12-5)2-6(8,9)10/h3H,2H2,1H3
InChIKeyZFSDPWLXLPJBHI-UHFFFAOYSA-N
XLogP2.47
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.57
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Chloromethyl)-5-methyl-1,2,4-oxadiazole
CID 302157
5-(Chloromethyl)-3-methyl-1,2,4-oxadiazole
CID 12774825
5-(Chloromethyl)-3-(propan-2-yl)-1,2,4-oxadiazole
CID 13478509
5-Tert-butyl-3-(chloromethyl)-1,2,4-oxadiazole
CID 2796738
3-(2-Chloroethyl)-5-methyl-1,2,4-oxadiazole
CID 12551457
5-(1-Chloroethyl)-3-methyl-1,2,4-oxadiazole
CID 12941959
5-(Chloromethyl)-3-(trifluoromethyl)-1,2,4-oxadiazole
CID 13563301
5-(Chloromethyl)-3-ethyl-1,2,4-oxadiazole
CID 16227916
5-(Chloromethyl)-3-propyl-1,2,4-oxadiazole
CID 16227917
3-(Chloromethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
CID 16762492
3-tert-Butyl-5-(chloromethyl)-1,2,4-oxadiazole
CID 16792072
3-(Chloromethyl)-5-(propan-2-yl)-1,2,4-oxadiazole
CID 18332320

Frequently Asked Questions

What is the IUPAC name of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 102661181) is 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CC(Cl)c1noc(CC(F)(F)F)n1.
What is the InChIKey of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is ZFSDPWLXLPJBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(13-12-5)2-6(8,9)10/h3H,2H2,1H3.
What are the key properties of 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole has a molecular weight of 214.57 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-chloroethyl)-5-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 102661181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).