bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate

C18H18F3O2Tl — CID 16704903

IUPACbis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate
SMILESCCc1ccc([Tl](OC(=O)C(F)(F)F)c2ccc(CC)cc2)cc1
InChIInChI=1S/2C8H9.C2HF3O2.Tl/c2*1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7;/h2*4-7H,2H2,1H3;(H,6,7);/q;;;+1/p-1
InChIKeyOVZDPACVQKANPV-UHFFFAOYSA-M
MW527.72 g/mol
LogP3.02
Rot. Bonds5

About bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate

bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate (PubChem CID 16704903) has the molecular formula C18H18F3O2Tl and a molecular weight of 527.72 g/mol. Its IUPAC name is bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Namebis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate
PubChem CID16704903
Molecular FormulaC18H18F3O2Tl
Molecular Weight527.72 g/mol
Exact Mass528.10
IUPAC Namebis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate
SMILESCCc1ccc([Tl](OC(=O)C(F)(F)F)c2ccc(CC)cc2)cc1
InChIInChI=1S/2C8H9.C2HF3O2.Tl/c2*1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7;/h2*4-7H,2H2,1H3;(H,6,7);/q;;;+1/p-1
InChIKeyOVZDPACVQKANPV-UHFFFAOYSA-M
XLogP3.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.72
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Diacetoxydibenzylstannane
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[(2,4-Dimethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
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[(4-Ethylphenyl)-(2,2,2-trifluoroacetyl)oxythallanyl] 2,2,2-trifluoroacetate
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Bis(4-methylphenyl)iodanium;2,2,2-trifluoroacetate
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Diacetoxy 3-(trifluoromethyl)phenyliodine(III)
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[Cyclohexa-2,4-dien-1-ylidene(phenyl)methyl]benzene;2,2,2-trifluoroacetate
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Frequently Asked Questions

What is the IUPAC name of bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate?
The IUPAC name of bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate (CID 16704903) is bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate.
What is the SMILES notation for bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate?
The canonical SMILES for bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate is CCc1ccc([Tl](OC(=O)C(F)(F)F)c2ccc(CC)cc2)cc1.
What is the InChIKey of bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate?
The InChIKey is OVZDPACVQKANPV-UHFFFAOYSA-M. The full InChI is InChI=1S/2C8H9.C2HF3O2.Tl/c2*1-2-8-6-4-3-5-7-8;3-2(4,5)1(6)7;/h2*4-7H,2H2,1H3;(H,6,7);/q;;;+1/p-1.
What are the key properties of bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate?
bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate has a molecular weight of 527.72 g/mol, XLogP of 3.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-ethylphenyl)thallanyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 16704903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).