[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate

C15H9BrF3NO4 — CID 16525414

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H9BrF3NO4/c16-7-1-4-11(21)8(5-7)15(23)24-6-12(22)20-10-3-2-9(17)13(18)14(10)19/h1-5,21H,6H2,(H,20,22)
InChIKeyCQEXHASHAZFKRK-UHFFFAOYSA-N
MW404.14 g/mol
LogP3.37
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate (PubChem CID 16525414) has the molecular formula C15H9BrF3NO4 and a molecular weight of 404.14 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
PubChem CID16525414
Molecular FormulaC15H9BrF3NO4
Molecular Weight404.14 g/mol
Exact Mass402.97
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
SMILESO=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C15H9BrF3NO4/c16-7-1-4-11(21)8(5-7)15(23)24-6-12(22)20-10-3-2-9(17)13(18)14(10)19/h1-5,21H,6H2,(H,20,22)
InChIKeyCQEXHASHAZFKRK-UHFFFAOYSA-N
XLogP3.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.14
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 2630367
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 16524641
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-(2,5-difluoroanilino)-2-oxoethyl] 4-bromo-2-fluorobenzoate
CID 9387880
[2-(2,3-dichloroanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 16525418
[2-(2,3-dimethylanilino)-2-oxoethyl] 5-bromo-2-hydroxybenzoate
CID 7365657
[2-(2-fluoroanilino)-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7762622
[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 8604243
[2-(4-bromo-2-methylanilino)-2-oxoethyl] 2-hydroxybenzoate
CID 7485046
2-(4-bromophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 2631889
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803682
[2-(4-bromo-2-fluoroanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864571

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate (CID 16525414) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate is O=C(COC(=O)c1cc(Br)ccc1O)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate?
The InChIKey is CQEXHASHAZFKRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9BrF3NO4/c16-7-1-4-11(21)8(5-7)15(23)24-6-12(22)20-10-3-2-9(17)13(18)14(10)19/h1-5,21H,6H2,(H,20,22).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate has a molecular weight of 404.14 g/mol, XLogP of 3.37, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate is sourced from PubChem (CID 16525414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).