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

C6H6BrF3N2O2 — CID 103213878

IUPAC2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COCCc1nnc(Br)o1
InChIInChI=1S/C6H6BrF3N2O2/c7-5-12-11-4(14-5)1-2-13-3-6(8,9)10/h1-3H2
InChIKeyCLWVNAMBIUPHCN-UHFFFAOYSA-N
MW275.02 g/mol
LogP1.95
Rot. Bonds4

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

2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole (PubChem CID 103213878) has the molecular formula C6H6BrF3N2O2 and a molecular weight of 275.02 g/mol. Its IUPAC name is 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
PubChem CID103213878
Molecular FormulaC6H6BrF3N2O2
Molecular Weight275.02 g/mol
Exact Mass273.96
IUPAC Name2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole
SMILESFC(F)(F)COCCc1nnc(Br)o1
InChIInChI=1S/C6H6BrF3N2O2/c7-5-12-11-4(14-5)1-2-13-3-6(8,9)10/h1-3H2
InChIKeyCLWVNAMBIUPHCN-UHFFFAOYSA-N
XLogP1.95
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.02
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole (CID 103213878) is 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole is FC(F)(F)COCCc1nnc(Br)o1.
What is the InChIKey of 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
The InChIKey is CLWVNAMBIUPHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2O2/c7-5-12-11-4(14-5)1-2-13-3-6(8,9)10/h1-3H2.
What are the key properties of 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole?
2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole has a molecular weight of 275.02 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 103213878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).