3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

C5H4BrF3N2O — CID 132849221

IUPAC3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(Br)c1noc(C(F)(F)F)n1
InChIInChI=1S/C5H4BrF3N2O/c1-2(6)3-10-4(12-11-3)5(7,8)9/h2H,1H3
InChIKeyXJONJOLWYJDEMX-UHFFFAOYSA-N
MW245.00 g/mol
LogP2.54
Rot. Bonds1

About 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole

3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (PubChem CID 132849221) has the molecular formula C5H4BrF3N2O and a molecular weight of 245.00 g/mol. Its IUPAC name is 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
PubChem CID132849221
Molecular FormulaC5H4BrF3N2O
Molecular Weight245.00 g/mol
Exact Mass243.95
IUPAC Name3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole
SMILESCC(Br)c1noc(C(F)(F)F)n1
InChIInChI=1S/C5H4BrF3N2O/c1-2(6)3-10-4(12-11-3)5(7,8)9/h2H,1H3
InChIKeyXJONJOLWYJDEMX-UHFFFAOYSA-N
XLogP2.54
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.00
LogP ≤ 52.54
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

1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanol
CID 103594655
2,4-dimethyl-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]pentan-1-amine
CID 114201057
1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]octan-1-amine
CID 43559931
(4-propan-2-yloxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 60916940
1-[5-(1,1,2,2-tetrafluoroethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104632785
2-propoxy-1-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]ethanamine
CID 104634345
(4-iodophenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 114283080
(3-bromothiophen-2-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 113298197
(5-bromo-2-methoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 43559979
(1,3-dimethylpyrazol-4-yl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 83091773
2-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 43559962
(4-ethoxyphenyl)-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methanamine
CID 43560016

Frequently Asked Questions

What is the IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole (CID 132849221) is 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is CC(Br)c1noc(C(F)(F)F)n1.
What is the InChIKey of 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
The InChIKey is XJONJOLWYJDEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4BrF3N2O/c1-2(6)3-10-4(12-11-3)5(7,8)9/h2H,1H3.
What are the key properties of 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole?
3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole has a molecular weight of 245.00 g/mol, XLogP of 2.54, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-bromoethyl)-5-(trifluoromethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 132849221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).