5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole

C8H7BrF3NS — CID 106784467

IUPAC5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1ncc(/C=C/CCBr)s1
InChIInChI=1S/C8H7BrF3NS/c9-4-2-1-3-6-5-13-7(14-6)8(10,11)12/h1,3,5H,2,4H2/b3-1+
InChIKeyBCGVNHMYAXTAIT-HNQUOIGGSA-N
MW286.12 g/mol
LogP3.96
Rot. Bonds3

About 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole

5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole (PubChem CID 106784467) has the molecular formula C8H7BrF3NS and a molecular weight of 286.12 g/mol. Its IUPAC name is 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole.

Molecular Properties

Compound Name5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole
PubChem CID106784467
Molecular FormulaC8H7BrF3NS
Molecular Weight286.12 g/mol
Exact Mass284.94
IUPAC Name5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole
SMILESFC(F)(F)c1ncc(/C=C/CCBr)s1
InChIInChI=1S/C8H7BrF3NS/c9-4-2-1-3-6-5-13-7(14-6)8(10,11)12/h1,3,5H,2,4H2/b3-1+
InChIKeyBCGVNHMYAXTAIT-HNQUOIGGSA-N
XLogP3.96
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.12
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole 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 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole?
The IUPAC name of 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole (CID 106784467) is 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole.
What is the SMILES notation for 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole?
The canonical SMILES for 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole is FC(F)(F)c1ncc(/C=C/CCBr)s1.
What is the InChIKey of 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole?
The InChIKey is BCGVNHMYAXTAIT-HNQUOIGGSA-N. The full InChI is InChI=1S/C8H7BrF3NS/c9-4-2-1-3-6-5-13-7(14-6)8(10,11)12/h1,3,5H,2,4H2/b3-1+.
What are the key properties of 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole?
5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole has a molecular weight of 286.12 g/mol, XLogP of 3.96, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-bromobut-1-enyl]-2-(trifluoromethyl)-1,3-thiazole is sourced from PubChem (CID 106784467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).