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

C11H7F6O4Tl — CID 16684300

IUPAC[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H7.2C2HF3O2.Tl/c1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3-6H,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyQOKQDDOMCNBIMY-UHFFFAOYSA-L
MW521.54 g/mol
LogP1.90
Rot. Bonds3

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

[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (PubChem CID 16684300) has the molecular formula C11H7F6O4Tl and a molecular weight of 521.54 g/mol. Its IUPAC name is [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
PubChem CID16684300
Molecular FormulaC11H7F6O4Tl
Molecular Weight521.54 g/mol
Exact Mass522.00
IUPAC Name[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C7H7.2C2HF3O2.Tl/c1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3-6H,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyQOKQDDOMCNBIMY-UHFFFAOYSA-L
XLogP1.90
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (CID 16684300) is [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is Cc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The InChIKey is QOKQDDOMCNBIMY-UHFFFAOYSA-L. The full InChI is InChI=1S/C7H7.2C2HF3O2.Tl/c1-7-5-3-2-4-6-7;2*3-2(4,5)1(6)7;/h3-6H,1H3;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
[(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate has a molecular weight of 521.54 g/mol, XLogP of 1.90, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-methylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 16684300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).