2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride

C13H6Cl2F3I3N2O4 — CID 87853775

IUPAC2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride
SMILESCN(C(=O)CNC(=O)C(F)(F)F)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C13H6Cl2F3I3N2O4/c1-23(3(24)2-22-12(27)13(16,17)18)9-7(20)4(10(14)25)6(19)5(8(9)21)11(15)26/h2H2,1H3,(H,22,27)
InChIKeyKXBUCLDVFHJKEB-UHFFFAOYSA-N
MW762.81 g/mol
LogP3.90
Rot. Bonds5

About 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride

2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride (PubChem CID 87853775) has the molecular formula C13H6Cl2F3I3N2O4 and a molecular weight of 762.81 g/mol. Its IUPAC name is 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride.

Molecular Properties

Compound Name2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride
PubChem CID87853775
Molecular FormulaC13H6Cl2F3I3N2O4
Molecular Weight762.81 g/mol
Exact Mass761.68
IUPAC Name2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride
SMILESCN(C(=O)CNC(=O)C(F)(F)F)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I
InChIInChI=1S/C13H6Cl2F3I3N2O4/c1-23(3(24)2-22-12(27)13(16,17)18)9-7(20)4(10(14)25)6(19)5(8(9)21)11(15)26/h2H2,1H3,(H,22,27)
InChIKeyKXBUCLDVFHJKEB-UHFFFAOYSA-N
XLogP3.90
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500762.81
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride?
The IUPAC name of 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride (CID 87853775) is 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride.
What is the SMILES notation for 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride?
The canonical SMILES for 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride is CN(C(=O)CNC(=O)C(F)(F)F)c1c(I)c(C(=O)Cl)c(I)c(C(=O)Cl)c1I.
What is the InChIKey of 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride?
The InChIKey is KXBUCLDVFHJKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H6Cl2F3I3N2O4/c1-23(3(24)2-22-12(27)13(16,17)18)9-7(20)4(10(14)25)6(19)5(8(9)21)11(15)26/h2H2,1H3,(H,22,27).
What are the key properties of 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride?
2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride has a molecular weight of 762.81 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,6-triiodo-5-[methyl-[2-[(2,2,2-trifluoroacetyl)amino]acetyl]amino]benzene-1,3-dicarbonyl chloride is sourced from PubChem (CID 87853775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).