[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate

C12H9F6O4Tl — CID 16692521

IUPAC[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C8H9.2C2HF3O2.Tl/c1-7-4-3-5-8(2)6-7;2*3-2(4,5)1(6)7;/h3-4,6H,1-2H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyLMWHALAWPTYHHP-UHFFFAOYSA-L
MW535.57 g/mol
LogP2.21
Rot. Bonds3

About [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate

[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (PubChem CID 16692521) has the molecular formula C12H9F6O4Tl and a molecular weight of 535.57 g/mol. Its IUPAC name is [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
PubChem CID16692521
Molecular FormulaC12H9F6O4Tl
Molecular Weight535.57 g/mol
Exact Mass536.01
IUPAC Name[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c(C)c1
InChIInChI=1S/C8H9.2C2HF3O2.Tl/c1-7-4-3-5-8(2)6-7;2*3-2(4,5)1(6)7;/h3-4,6H,1-2H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyLMWHALAWPTYHHP-UHFFFAOYSA-L
XLogP2.21
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate 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 [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (CID 16692521) is [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is Cc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)c(C)c1.
What is the InChIKey of [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The InChIKey is LMWHALAWPTYHHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9.2C2HF3O2.Tl/c1-7-4-3-5-8(2)6-7;2*3-2(4,5)1(6)7;/h3-4,6H,1-2H3;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
[(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate has a molecular weight of 535.57 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,4-dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 16692521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).