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

C6H6BrF3N2OS — CID 103151209

IUPAC5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
SMILESFC(F)(F)COCCc1nsc(Br)n1
InChIInChI=1S/C6H6BrF3N2OS/c7-5-11-4(12-14-5)1-2-13-3-6(8,9)10/h1-3H2
InChIKeyZUCAYXFKLKIZGQ-UHFFFAOYSA-N
MW291.09 g/mol
LogP2.42
Rot. Bonds4

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

5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole (PubChem CID 103151209) has the molecular formula C6H6BrF3N2OS and a molecular weight of 291.09 g/mol. Its IUPAC name is 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
PubChem CID103151209
Molecular FormulaC6H6BrF3N2OS
Molecular Weight291.09 g/mol
Exact Mass289.93
IUPAC Name5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
SMILESFC(F)(F)COCCc1nsc(Br)n1
InChIInChI=1S/C6H6BrF3N2OS/c7-5-11-4(12-14-5)1-2-13-3-6(8,9)10/h1-3H2
InChIKeyZUCAYXFKLKIZGQ-UHFFFAOYSA-N
XLogP2.42
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.09
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-Bromo-3-(3,3,3-trifluoropropyl)-1,2,4-thiadiazole
CID 102617869
5-Bromo-3-(2,2,2-trifluoroethyl)-1,2,4-thiadiazole
CID 102618156
3-[2-(2,2-Difluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103146580
3-[2-(2,2,2-Trifluoroethoxy)ethyl]-1,2,4-thiadiazol-5-amine
CID 103146581
5-Chloro-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151207
5-Chloro-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151208
5-Bromo-3-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151210
5-Iodo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole
CID 103151211
3-[2-(2,2-Difluoroethoxy)ethyl]-5-iodo-1,2,4-thiadiazole
CID 103151212
5-Bromo-3-(2,2,3,3-tetrafluoropropoxymethyl)-1,2,4-thiadiazole
CID 103476978
5-Bromo-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-thiadiazole
CID 103476979
5-Bromo-3-(2-methoxyethyl)-1,2,4-thiadiazole
CID 102617953

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The IUPAC name of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole (CID 103151209) is 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole.
What is the SMILES notation for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The canonical SMILES for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole is FC(F)(F)COCCc1nsc(Br)n1.
What is the InChIKey of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
The InChIKey is ZUCAYXFKLKIZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6BrF3N2OS/c7-5-11-4(12-14-5)1-2-13-3-6(8,9)10/h1-3H2.
What are the key properties of 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole?
5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole has a molecular weight of 291.09 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1,2,4-thiadiazole is sourced from PubChem (CID 103151209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).