[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate

C11H4F9IO4 — CID 101384224

IUPAC[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H4F9IO4/c12-9(13,14)5-1-3-6(4-2-5)21(24-7(22)10(15,16)17)25-8(23)11(18,19)20/h1-4H
InChIKeyKYZZWMSVQWJOKJ-UHFFFAOYSA-N
MW498.04 g/mol
LogP4.42
Rot. Bonds3

About [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate

[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 101384224) has the molecular formula C11H4F9IO4 and a molecular weight of 498.04 g/mol. Its IUPAC name is [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID101384224
Molecular FormulaC11H4F9IO4
Molecular Weight498.04 g/mol
Exact Mass497.90
IUPAC Name[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1)C(F)(F)F
InChIInChI=1S/C11H4F9IO4/c12-9(13,14)5-1-3-6(4-2-5)21(24-7(22)10(15,16)17)25-8(23)11(18,19)20/h1-4H
InChIKeyKYZZWMSVQWJOKJ-UHFFFAOYSA-N
XLogP4.42
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.04
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 101384224) is [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(OC(=O)C(F)(F)F)c1ccc(C(F)(F)F)cc1)C(F)(F)F.
What is the InChIKey of [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is KYZZWMSVQWJOKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H4F9IO4/c12-9(13,14)5-1-3-6(4-2-5)21(24-7(22)10(15,16)17)25-8(23)11(18,19)20/h1-4H.
What are the key properties of [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate?
[(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 498.04 g/mol, XLogP of 4.42, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2,2,2-trifluoroacetyl)oxy-[4-(trifluoromethyl)phenyl]-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 101384224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).