[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate

C12H9F6IO4 — CID 10310615

IUPAC[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6IO4/c1-6(20)22-19(23-7(2)21)10-4-8(11(13,14)15)3-9(5-10)12(16,17)18/h3-5H,1-2H3
InChIKeyLUWMWGMEBCKFKP-UHFFFAOYSA-N
MW458.09 g/mol
LogP4.36
Rot. Bonds3

About [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate

[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate (PubChem CID 10310615) has the molecular formula C12H9F6IO4 and a molecular weight of 458.09 g/mol. Its IUPAC name is [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate.

Molecular Properties

Compound Name[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate
PubChem CID10310615
Molecular FormulaC12H9F6IO4
Molecular Weight458.09 g/mol
Exact Mass457.94
IUPAC Name[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate
SMILESCC(=O)OI(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
InChIInChI=1S/C12H9F6IO4/c1-6(20)22-19(23-7(2)21)10-4-8(11(13,14)15)3-9(5-10)12(16,17)18/h3-5H,1-2H3
InChIKeyLUWMWGMEBCKFKP-UHFFFAOYSA-N
XLogP4.36
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.09
LogP ≤ 54.36
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 [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate?
The IUPAC name of [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate (CID 10310615) is [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate.
What is the SMILES notation for [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate?
The canonical SMILES for [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate is CC(=O)OI(OC(C)=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1.
What is the InChIKey of [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate?
The InChIKey is LUWMWGMEBCKFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6IO4/c1-6(20)22-19(23-7(2)21)10-4-8(11(13,14)15)3-9(5-10)12(16,17)18/h3-5H,1-2H3.
What are the key properties of [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate?
[acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate has a molecular weight of 458.09 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [acetyloxy-[3,5-bis(trifluoromethyl)phenyl]-lambda3-iodanyl] acetate is sourced from PubChem (CID 10310615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).