3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid

C11H8Br2F3NO4 — CID 107738457

IUPAC3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
SMILESO=C(COc1c(Br)cc(C(=O)O)cc1Br)NCC(F)(F)F
InChIInChI=1S/C11H8Br2F3NO4/c12-6-1-5(10(19)20)2-7(13)9(6)21-3-8(18)17-4-11(14,15)16/h1-2H,3-4H2,(H,17,18)(H,19,20)
InChIKeyWDGNICXCZMNHQI-UHFFFAOYSA-N
MW434.99 g/mol
LogP2.97
Rot. Bonds5

About 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid

3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid (PubChem CID 107738457) has the molecular formula C11H8Br2F3NO4 and a molecular weight of 434.99 g/mol. Its IUPAC name is 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid.

Molecular Properties

Compound Name3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
PubChem CID107738457
Molecular FormulaC11H8Br2F3NO4
Molecular Weight434.99 g/mol
Exact Mass432.88
IUPAC Name3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
SMILESO=C(COc1c(Br)cc(C(=O)O)cc1Br)NCC(F)(F)F
InChIInChI=1S/C11H8Br2F3NO4/c12-6-1-5(10(19)20)2-7(13)9(6)21-3-8(18)17-4-11(14,15)16/h1-2H,3-4H2,(H,17,18)(H,19,20)
InChIKeyWDGNICXCZMNHQI-UHFFFAOYSA-N
XLogP2.97
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.99
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,6-dibromo-4-formylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 107738387
2-(2,6-dibromophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 47449431
3-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid
CID 43214258
2-(4-bromo-3-fluorophenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 63999855
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
2-[4-fluoro-2,6-bis(hydroxymethyl)phenoxy]-N-(2,2,2-trifluoroethyl)acetamide
CID 112788216
3,5-dibromo-4-[(1-hydroxycyclopentyl)methoxy]benzoic acid
CID 107738643
2-(3,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 60624693
3,5-dibromo-4-[3-(ethylamino)-3-oxopropoxy]benzoic acid
CID 107738631
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-bromo-4-methoxybenzoate
CID 8876068
N-(2-hydroxyethyl)-2-(2,4,6-tribromophenoxy)acetamide
CID 43509908
2-(4-amino-2,5-dimethylphenoxy)-N-(2,2,2-trifluoroethyl)acetamide
CID 55159605

Frequently Asked Questions

What is the IUPAC name of 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The IUPAC name of 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid (CID 107738457) is 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid.
What is the SMILES notation for 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The canonical SMILES for 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid is O=C(COc1c(Br)cc(C(=O)O)cc1Br)NCC(F)(F)F.
What is the InChIKey of 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
The InChIKey is WDGNICXCZMNHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Br2F3NO4/c12-6-1-5(10(19)20)2-7(13)9(6)21-3-8(18)17-4-11(14,15)16/h1-2H,3-4H2,(H,17,18)(H,19,20).
What are the key properties of 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid?
3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid has a molecular weight of 434.99 g/mol, XLogP of 2.97, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-4-[2-oxo-2-(2,2,2-trifluoroethylamino)ethoxy]benzoic acid is sourced from PubChem (CID 107738457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).