[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate

C10H5F6O4Tl — CID 16685697

IUPAC[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[Tl](OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C6H5.2C2HF3O2.Tl/c1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;/h1-5H;2*(H,6,7);/q;;;+2/p-2
InChIKeyBHNSTHDCODXOQD-UHFFFAOYSA-L
MW507.52 g/mol
LogP1.59
Rot. Bonds3

About [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate

[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (PubChem CID 16685697) has the molecular formula C10H5F6O4Tl and a molecular weight of 507.52 g/mol. Its IUPAC name is [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
PubChem CID16685697
Molecular FormulaC10H5F6O4Tl
Molecular Weight507.52 g/mol
Exact Mass507.98
IUPAC Name[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESO=C(O[Tl](OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C6H5.2C2HF3O2.Tl/c1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;/h1-5H;2*(H,6,7);/q;;;+2/p-2
InChIKeyBHNSTHDCODXOQD-UHFFFAOYSA-L
XLogP1.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (CID 16685697) is [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is O=C(O[Tl](OC(=O)C(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The InChIKey is BHNSTHDCODXOQD-UHFFFAOYSA-L. The full InChI is InChI=1S/C6H5.2C2HF3O2.Tl/c1-2-4-6-5-3-1;2*3-2(4,5)1(6)7;/h1-5H;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
[phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate has a molecular weight of 507.52 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 16685697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).