4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid

C9H6F3NO4 — CID 108753851

IUPAC4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)8(17)13-5-3-4(7(15)16)1-2-6(5)14/h1-3,14H,(H,13,17)(H,15,16)
InChIKeyRZWJIPRNSPRHEL-UHFFFAOYSA-N
MW249.14 g/mol
LogP1.59
Rot. Bonds2

About 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid

4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid (PubChem CID 108753851) has the molecular formula C9H6F3NO4 and a molecular weight of 249.14 g/mol. Its IUPAC name is 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid.

Molecular Properties

Compound Name4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
PubChem CID108753851
Molecular FormulaC9H6F3NO4
Molecular Weight249.14 g/mol
Exact Mass249.02
IUPAC Name4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid
SMILESO=C(O)c1ccc(O)c(NC(=O)C(F)(F)F)c1
InChIInChI=1S/C9H6F3NO4/c10-9(11,12)8(17)13-5-3-4(7(15)16)1-2-6(5)14/h1-3,14H,(H,13,17)(H,15,16)
InChIKeyRZWJIPRNSPRHEL-UHFFFAOYSA-N
XLogP1.59
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 51.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,2,2-trifluoro-N-(5-fluoro-2-hydroxyphenyl)acetamide
CID 15688157
3-[(3,5-difluorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264829
4-hydroxy-3-(pyrimidine-5-carbonylamino)benzoic acid
CID 107264598
3-[(2-bromo-5-fluorobenzoyl)amino]-4-hydroxybenzoic acid
CID 107264755
4-hydroxy-3-(4,4,4-trifluorobutylsulfonylamino)benzoic acid
CID 107264942
3-[(3,5-dimethoxybenzoyl)amino]-4-hydroxybenzoic acid
CID 108753869
3-[(2-benzoylbenzoyl)amino]-4-hydroxybenzoic acid
CID 108753900
3-(2-bromobutanoylamino)-4-hydroxybenzoic acid
CID 108730255
4-hydroxy-3-[(4-hydroxy-2-methylbenzoyl)amino]benzoic acid
CID 107670939
4-(2,2-dimethylpropanoylamino)-3-hydroxybenzoic acid
CID 55024977
3-[(2,4-dibromobenzoyl)amino]-4-hydroxybenzoic acid
CID 107938407
3-[(3-bromo-4-methylbenzoyl)amino]-4-hydroxybenzoic acid
CID 107264705

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The IUPAC name of 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid (CID 108753851) is 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid.
What is the SMILES notation for 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The canonical SMILES for 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid is O=C(O)c1ccc(O)c(NC(=O)C(F)(F)F)c1.
What is the InChIKey of 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
The InChIKey is RZWJIPRNSPRHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6F3NO4/c10-9(11,12)8(17)13-5-3-4(7(15)16)1-2-6(5)14/h1-3,14H,(H,13,17)(H,15,16).
What are the key properties of 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid?
4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid has a molecular weight of 249.14 g/mol, XLogP of 1.59, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]benzoic acid is sourced from PubChem (CID 108753851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).