[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate

C11H9F6IO4 — CID 142063977

IUPAC[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OCOCC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F6IO4/c12-10(13,14)6-20-7-21-18(8-4-2-1-3-5-8)22-9(19)11(15,16)17/h1-5H,6-7H2
InChIKeyBQNBILLUJJMHSK-UHFFFAOYSA-N
MW446.08 g/mol
LogP3.85
Rot. Bonds6

About [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate

[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate (PubChem CID 142063977) has the molecular formula C11H9F6IO4 and a molecular weight of 446.08 g/mol. Its IUPAC name is [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate
PubChem CID142063977
Molecular FormulaC11H9F6IO4
Molecular Weight446.08 g/mol
Exact Mass445.94
IUPAC Name[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate
SMILESO=C(OI(OCOCC(F)(F)F)c1ccccc1)C(F)(F)F
InChIInChI=1S/C11H9F6IO4/c12-10(13,14)6-20-7-21-18(8-4-2-1-3-5-8)22-9(19)11(15,16)17/h1-5H,6-7H2
InChIKeyBQNBILLUJJMHSK-UHFFFAOYSA-N
XLogP3.85
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.08
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate (CID 142063977) is [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate is O=C(OI(OCOCC(F)(F)F)c1ccccc1)C(F)(F)F.
What is the InChIKey of [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate?
The InChIKey is BQNBILLUJJMHSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F6IO4/c12-10(13,14)6-20-7-21-18(8-4-2-1-3-5-8)22-9(19)11(15,16)17/h1-5H,6-7H2.
What are the key properties of [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate?
[phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate has a molecular weight of 446.08 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [phenyl(2,2,2-trifluoroethoxymethoxy)-λ3-iodanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 142063977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).