4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid

C16H12F3NO4 — CID 3790288

IUPAC4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyUSYPGRJORUFEPH-UHFFFAOYSA-N
MW339.27 g/mol
LogP3.42
Rot. Bonds5

About 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid

4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid (PubChem CID 3790288) has the molecular formula C16H12F3NO4 and a molecular weight of 339.27 g/mol. Its IUPAC name is 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid.

Molecular Properties

Compound Name4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid
PubChem CID3790288
Molecular FormulaC16H12F3NO4
Molecular Weight339.27 g/mol
Exact Mass339.07
IUPAC Name4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid
SMILESO=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23)
InChIKeyUSYPGRJORUFEPH-UHFFFAOYSA-N
XLogP3.42
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.27
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid?
The IUPAC name of 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid (CID 3790288) is 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid.
What is the SMILES notation for 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid?
The canonical SMILES for 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid is O=C(COc1ccc(C(=O)O)cc1)Nc1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid?
The InChIKey is USYPGRJORUFEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12F3NO4/c17-16(18,19)11-2-1-3-12(8-11)20-14(21)9-24-13-6-4-10(5-7-13)15(22)23/h1-8H,9H2,(H,20,21)(H,22,23).
What are the key properties of 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid?
4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid has a molecular weight of 339.27 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[3-(trifluoromethyl)anilino]ethoxy]benzoic acid is sourced from PubChem (CID 3790288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).