3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate

C12H4F5I2O6- — CID 162452079

IUPAC3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
SMILESO=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F
InChIInChI=1S/C12H5F5I2O6/c13-11(14,9(21)22)3-24-8(20)5-1-4(18)2-6(19)7(5)25-10(23)12(15,16)17/h1-2H,3H2,(H,21,22)/p-1
InChIKeyIPDWKUDVZAOFBU-UHFFFAOYSA-M
MW592.96 g/mol
LogP1.91
Rot. Bonds5

About 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate

3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate (PubChem CID 162452079) has the molecular formula C12H4F5I2O6- and a molecular weight of 592.96 g/mol. Its IUPAC name is 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate.

Molecular Properties

Compound Name3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
PubChem CID162452079
Molecular FormulaC12H4F5I2O6-
Molecular Weight592.96 g/mol
Exact Mass592.80
IUPAC Name3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate
SMILESO=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F
InChIInChI=1S/C12H5F5I2O6/c13-11(14,9(21)22)3-24-8(20)5-1-4(18)2-6(19)7(5)25-10(23)12(15,16)17/h1-2H,3H2,(H,21,22)/p-1
InChIKeyIPDWKUDVZAOFBU-UHFFFAOYSA-M
XLogP1.91
TPSA92.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.96
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate?
The IUPAC name of 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate (CID 162452079) is 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate.
What is the SMILES notation for 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate?
The canonical SMILES for 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate is O=C(OCC(F)(F)C(=O)[O-])c1cc(I)cc(I)c1OC(=O)C(F)(F)F.
What is the InChIKey of 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate?
The InChIKey is IPDWKUDVZAOFBU-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H5F5I2O6/c13-11(14,9(21)22)3-24-8(20)5-1-4(18)2-6(19)7(5)25-10(23)12(15,16)17/h1-2H,3H2,(H,21,22)/p-1.
What are the key properties of 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate?
3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate has a molecular weight of 592.96 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-diiodo-2-(2,2,2-trifluoroacetyl)oxybenzoyl]oxy-2,2-difluoropropanoate is sourced from PubChem (CID 162452079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).