[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate

C11H7F6IO4 — CID 11282201

IUPAC[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6IO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3
InChIKeyLDZVMJLBVGBZTH-UHFFFAOYSA-N
MW444.07 g/mol
LogP3.71
Rot. Bonds3

About [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate

[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 11282201) has the molecular formula C11H7F6IO4 and a molecular weight of 444.07 g/mol. Its IUPAC name is [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID11282201
Molecular FormulaC11H7F6IO4
Molecular Weight444.07 g/mol
Exact Mass443.93
IUPAC Name[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESCc1ccccc1I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C11H7F6IO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3
InChIKeyLDZVMJLBVGBZTH-UHFFFAOYSA-N
XLogP3.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.07
LogP ≤ 53.71
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-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 11282201) is [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate is Cc1ccccc1I(OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is LDZVMJLBVGBZTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7F6IO4/c1-6-4-2-3-5-7(6)18(21-8(19)10(12,13)14)22-9(20)11(15,16)17/h2-5H,1H3.
What are the key properties of [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate?
[(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 444.07 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-methylphenyl)-(2,2,2-trifluoroacetyl)oxy-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 11282201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).