1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide

C15H15BrF3NOS — CID 21079061

IUPAC1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCc1sc(C)[n+](CC(=O)c2ccc(C(F)(F)F)cc2)c1C.[Br-]
InChIInChI=1S/C15H15F3NOS.BrH/c1-9-10(2)21-11(3)19(9)8-14(20)12-4-6-13(7-5-12)15(16,17)18;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyZPMGNMLCFOFVNQ-UHFFFAOYSA-M
MW394.26 g/mol
LogP0.87
Rot. Bonds3

About 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide

1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide (PubChem CID 21079061) has the molecular formula C15H15BrF3NOS and a molecular weight of 394.26 g/mol. Its IUPAC name is 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide.

Molecular Properties

Compound Name1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
PubChem CID21079061
Molecular FormulaC15H15BrF3NOS
Molecular Weight394.26 g/mol
Exact Mass393.00
IUPAC Name1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide
SMILESCc1sc(C)[n+](CC(=O)c2ccc(C(F)(F)F)cc2)c1C.[Br-]
InChIInChI=1S/C15H15F3NOS.BrH/c1-9-10(2)21-11(3)19(9)8-14(20)12-4-6-13(7-5-12)15(16,17)18;/h4-7H,8H2,1-3H3;1H/q+1;/p-1
InChIKeyZPMGNMLCFOFVNQ-UHFFFAOYSA-M
XLogP0.87
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide 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 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The IUPAC name of 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide (CID 21079061) is 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide.
What is the SMILES notation for 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The canonical SMILES for 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide is Cc1sc(C)[n+](CC(=O)c2ccc(C(F)(F)F)cc2)c1C.[Br-].
What is the InChIKey of 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
The InChIKey is ZPMGNMLCFOFVNQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H15F3NOS.BrH/c1-9-10(2)21-11(3)19(9)8-14(20)12-4-6-13(7-5-12)15(16,17)18;/h4-7H,8H2,1-3H3;1H/q+1;/p-1.
What are the key properties of 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide?
1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide has a molecular weight of 394.26 g/mol, XLogP of 0.87, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethyl)phenyl]-2-(2,4,5-trimethyl-1,3-thiazol-3-ium-3-yl)ethanone bromide is sourced from PubChem (CID 21079061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).