3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate

C10H5F3I3O3- — CID 162452188

IUPAC3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate
SMILESO=C([O-])C(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H6F3I3O3/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H,17,18)/p-1
InChIKeyUFFUGBGDDKJFBG-UHFFFAOYSA-M
MW610.85 g/mol
LogP2.81
Rot. Bonds4

About 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate

3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate (PubChem CID 162452188) has the molecular formula C10H5F3I3O3- and a molecular weight of 610.85 g/mol. Its IUPAC name is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate.

Molecular Properties

Compound Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate
PubChem CID162452188
Molecular FormulaC10H5F3I3O3-
Molecular Weight610.85 g/mol
Exact Mass610.73
IUPAC Name3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate
SMILESO=C([O-])C(COc1c(I)cc(I)cc1I)C(F)(F)F
InChIInChI=1S/C10H6F3I3O3/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H,17,18)/p-1
InChIKeyUFFUGBGDDKJFBG-UHFFFAOYSA-M
XLogP2.81
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.85
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanimidamide
CID 103370978
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanenitrile
CID 103368318
2,2-difluoro-3-[2-(2,4,6-triiodophenoxy)ethoxy]propanoic acid
CID 160596665
3,3,3-trifluoro-2-[(4-iodophenoxy)methyl]propanoic acid
CID 103372279
2-[2-[3,5-dioxo-5-(2,4,6-triiodophenoxy)pentanoyl]oxyethoxy]-2,2-difluoroacetate
CID 162451033
2-(2-acetyloxy-4,4,5,5,6,6,7,7,7-nonafluoroheptoxy)-3,5-diiodobenzoate
CID 168826387
1-(tert-butylamino)-3-(2,4,6-triiodophenoxy)propan-2-ol
CID 115475970
1,3,5-triiodo-2-(methoxymethoxy)benzene
CID 102384226
2-(2,4,6-triiodophenoxy)acetohydrazide
CID 63576981
5-(2,4,6-triiodophenoxy)pentanoic acid
CID 43128706
7-(2,4,6-triiodophenoxy)heptanoic acid
CID 22939822
16-(2,4,6-triiodophenoxy)hexadecanoic acid
CID 22939823

Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate?
The IUPAC name of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate (CID 162452188) is 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate.
What is the SMILES notation for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate?
The canonical SMILES for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate is O=C([O-])C(COc1c(I)cc(I)cc1I)C(F)(F)F.
What is the InChIKey of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate?
The InChIKey is UFFUGBGDDKJFBG-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H6F3I3O3/c11-10(12,13)5(9(17)18)3-19-8-6(15)1-4(14)2-7(8)16/h1-2,5H,3H2,(H,17,18)/p-1.
What are the key properties of 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate?
3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate has a molecular weight of 610.85 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoro-2-[(2,4,6-triiodophenoxy)methyl]propanoate is sourced from PubChem (CID 162452188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).