2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid

C10H8F3NO4 — CID 16777039

IUPAC2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
SMILESO=C(CC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)4-8(16)14-5-1-2-7(15)6(3-5)9(17)18/h1-3,15H,4H2,(H,14,16)(H,17,18)
InChIKeyHEZDRXLYZQNRSJ-UHFFFAOYSA-N
MW263.17 g/mol
LogP1.98
Rot. Bonds3

About 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid

2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid (PubChem CID 16777039) has the molecular formula C10H8F3NO4 and a molecular weight of 263.17 g/mol. Its IUPAC name is 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid.

Molecular Properties

Compound Name2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
PubChem CID16777039
Molecular FormulaC10H8F3NO4
Molecular Weight263.17 g/mol
Exact Mass263.04
IUPAC Name2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid
SMILESO=C(CC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1
InChIInChI=1S/C10H8F3NO4/c11-10(12,13)4-8(16)14-5-1-2-7(15)6(3-5)9(17)18/h1-3,15H,4H2,(H,14,16)(H,17,18)
InChIKeyHEZDRXLYZQNRSJ-UHFFFAOYSA-N
XLogP1.98
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.17
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chloro-3-hydroxyphenyl)-3,3,3-trifluoropropanamide
CID 64786329
5-(but-3-enoylamino)-2-hydroxybenzoic acid
CID 62685346
2-hydroxy-5-(4,4,4-trifluorobutylcarbamoylamino)benzoic acid
CID 115521245
5-[[2-(2,2-dimethylpropanoylamino)acetyl]amino]-2-hydroxybenzoic acid
CID 43170102
5-[(2-ethoxyacetyl)amino]-2-hydroxybenzoic acid
CID 28777069
2-hydroxy-5-[(4-methoxy-4-oxobutanoyl)amino]benzoic acid
CID 108808740
2-hydroxy-5-[3-[3-(trifluoromethyl)phenyl]propanoylamino]benzoic acid
CID 4972507
2-hydroxy-5-(sulfanylamino)benzoic acid
CID 170946645
1-[4-(3,3,3-trifluoropropanoylamino)phenyl]cyclopropane-1-carboxylic acid
CID 115912909
5-[[(4S)-4-amino-4-carboxybutanoyl]amino]-2-hydroxybenzoic acid
CID 12873554
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
5-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 43353116

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid?
The IUPAC name of 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid (CID 16777039) is 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid.
What is the SMILES notation for 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid?
The canonical SMILES for 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid is O=C(CC(F)(F)F)Nc1ccc(O)c(C(=O)O)c1.
What is the InChIKey of 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid?
The InChIKey is HEZDRXLYZQNRSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3NO4/c11-10(12,13)4-8(16)14-5-1-2-7(15)6(3-5)9(17)18/h1-3,15H,4H2,(H,14,16)(H,17,18).
What are the key properties of 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid?
2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid has a molecular weight of 263.17 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-5-(3,3,3-trifluoropropanoylamino)benzoic acid is sourced from PubChem (CID 16777039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).