5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid

C14H10F3NO4 — CID 3059618

IUPAC5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)10-5-7(1-4-12(10)20)18-11-3-2-8(19)6-9(11)13(21)22/h1-6,18-20H,(H,21,22)
InChIKeyZSUPWVOAEVDEBK-UHFFFAOYSA-N
MW313.23 g/mol
LogP3.56
Rot. Bonds3

About 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid

5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid (PubChem CID 3059618) has the molecular formula C14H10F3NO4 and a molecular weight of 313.23 g/mol. Its IUPAC name is 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid.

Molecular Properties

Compound Name5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid
PubChem CID3059618
Molecular FormulaC14H10F3NO4
Molecular Weight313.23 g/mol
Exact Mass313.06
IUPAC Name5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid
SMILESO=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1
InChIInChI=1S/C14H10F3NO4/c15-14(16,17)10-5-7(1-4-12(10)20)18-11-3-2-8(19)6-9(11)13(21)22/h1-6,18-20H,(H,21,22)
InChIKeyZSUPWVOAEVDEBK-UHFFFAOYSA-N
XLogP3.56
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.23
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid?
The IUPAC name of 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid (CID 3059618) is 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid.
What is the SMILES notation for 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid?
The canonical SMILES for 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid is O=C(O)c1cc(O)ccc1Nc1ccc(O)c(C(F)(F)F)c1.
What is the InChIKey of 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid?
The InChIKey is ZSUPWVOAEVDEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F3NO4/c15-14(16,17)10-5-7(1-4-12(10)20)18-11-3-2-8(19)6-9(11)13(21)22/h1-6,18-20H,(H,21,22).
What are the key properties of 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid?
5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid has a molecular weight of 313.23 g/mol, XLogP of 3.56, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-hydroxy-3-(trifluoromethyl)anilino]benzoic acid is sourced from PubChem (CID 3059618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).