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

C6H6ClF3N2O — CID 61392926

IUPAC5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(12-13-5)2-6(8,9)10/h3H,2H2,1H3
InChIKeyBRSLBDSPNOHCHB-UHFFFAOYSA-N
MW214.57 g/mol
LogP2.47
Rot. Bonds2

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

5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (PubChem CID 61392926) has the molecular formula C6H6ClF3N2O and a molecular weight of 214.57 g/mol. Its IUPAC name is 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
PubChem CID61392926
Molecular FormulaC6H6ClF3N2O
Molecular Weight214.57 g/mol
Exact Mass214.01
IUPAC Name5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
SMILESCC(Cl)c1nc(CC(F)(F)F)no1
InChIInChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(12-13-5)2-6(8,9)10/h3H,2H2,1H3
InChIKeyBRSLBDSPNOHCHB-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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Frequently Asked Questions

What is the IUPAC name of 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole (CID 61392926) is 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is CC(Cl)c1nc(CC(F)(F)F)no1.
What is the InChIKey of 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
The InChIKey is BRSLBDSPNOHCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6ClF3N2O/c1-3(7)5-11-4(12-13-5)2-6(8,9)10/h3H,2H2,1H3.
What are the key properties of 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole?
5-(1-chloroethyl)-3-(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 5-(1-chloroethyl)-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 61392926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).