2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole

C4H2BrF3N2S — CID 63383845

IUPAC2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)Cc1nnc(Br)s1
InChIInChI=1S/C4H2BrF3N2S/c5-3-10-9-2(11-3)1-4(6,7)8/h1H2
InChIKeyRDYMXCAGPMNNQH-UHFFFAOYSA-N
MW247.04 g/mol
LogP2.41
Rot. Bonds1

About 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole

2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole (PubChem CID 63383845) has the molecular formula C4H2BrF3N2S and a molecular weight of 247.04 g/mol. Its IUPAC name is 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole
PubChem CID63383845
Molecular FormulaC4H2BrF3N2S
Molecular Weight247.04 g/mol
Exact Mass245.91
IUPAC Name2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole
SMILESFC(F)(F)Cc1nnc(Br)s1
InChIInChI=1S/C4H2BrF3N2S/c5-3-10-9-2(11-3)1-4(6,7)8/h1H2
InChIKeyRDYMXCAGPMNNQH-UHFFFAOYSA-N
XLogP2.41
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.04
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole 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-trifluoroethyl)-1,3,4-thiadiazole?
The IUPAC name of 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole (CID 63383845) is 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole.
What is the SMILES notation for 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole?
The canonical SMILES for 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole is FC(F)(F)Cc1nnc(Br)s1.
What is the InChIKey of 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole?
The InChIKey is RDYMXCAGPMNNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H2BrF3N2S/c5-3-10-9-2(11-3)1-4(6,7)8/h1H2.
What are the key properties of 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole?
2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole has a molecular weight of 247.04 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-(2,2,2-trifluoroethyl)-1,3,4-thiadiazole is sourced from PubChem (CID 63383845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).