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

C12H9F6O4Tl — CID 16704895

IUPAC[(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H9.2C2HF3O2.Tl/c1-2-8-6-4-3-5-7-8;2*3-2(4,5)1(6)7;/h4-7H,2H2,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyLOFZQDSYJYTMMC-UHFFFAOYSA-L
MW535.57 g/mol
LogP2.16
Rot. Bonds4

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

[(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (PubChem CID 16704895) has the molecular formula C12H9F6O4Tl and a molecular weight of 535.57 g/mol. Its IUPAC name is [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
PubChem CID16704895
Molecular FormulaC12H9F6O4Tl
Molecular Weight535.57 g/mol
Exact Mass536.01
IUPAC Name[(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
SMILESCCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1
InChIInChI=1S/C8H9.2C2HF3O2.Tl/c1-2-8-6-4-3-5-7-8;2*3-2(4,5)1(6)7;/h4-7H,2H2,1H3;2*(H,6,7);/q;;;+2/p-2
InChIKeyLOFZQDSYJYTMMC-UHFFFAOYSA-L
XLogP2.16
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 209071
1-(Diacetoxyiodo)-4-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)benzene
CID 16211352
(2Z)-4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid
CID 91758823
4-Methylphenylthallium(III)bis(fluoroacetate)
CID 16684300
mercury, (acetato-O)(phenylmethyl)-
CID 16684344
(3E)-2,2-difluoro-4-phenylbut-3-enoic acid
CID 131235269
Bis(acetyloxy)(4-methylphenyl)-lambda~3~-iodane
CID 2785422
ethyl (E)-2,2-difluoro-4-phenylbut-3-enoate
CID 10727923
Phenylthallium bis(trifluoroacetate)
CID 16685697
(E)-1,1,1-trifluoro-4-phenylpent-3-en-2-one
CID 13929956
4,4,5,5,6,6,6-Heptafluoro-3-phenylhex-2-enoic acid
CID 53427608
[(2,4-Dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
CID 16692521

Frequently Asked Questions

What is the IUPAC name of [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate (CID 16704895) is [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is CCc1ccc([Tl](OC(=O)C(F)(F)F)OC(=O)C(F)(F)F)cc1.
What is the InChIKey of [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
The InChIKey is LOFZQDSYJYTMMC-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H9.2C2HF3O2.Tl/c1-2-8-6-4-3-5-7-8;2*3-2(4,5)1(6)7;/h4-7H,2H2,1H3;2*(H,6,7);/q;;;+2/p-2.
What are the key properties of [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate?
[(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate has a molecular weight of 535.57 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4-ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 16704895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).