[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate

C13H7BrF3NO4 — CID 2431119

IUPAC[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H7BrF3NO4/c14-9-4-3-8(22-9)13(20)21-5-10(19)18-7-2-1-6(15)11(16)12(7)17/h1-4H,5H2,(H,18,19)
InChIKeyBJONRVHYJAUSDW-UHFFFAOYSA-N
MW378.10 g/mol
LogP3.25
Rot. Bonds4

About [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate

[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate (PubChem CID 2431119) has the molecular formula C13H7BrF3NO4 and a molecular weight of 378.10 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate
PubChem CID2431119
Molecular FormulaC13H7BrF3NO4
Molecular Weight378.10 g/mol
Exact Mass376.95
IUPAC Name[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate
SMILESO=C(COC(=O)c1ccc(Br)o1)Nc1ccc(F)c(F)c1F
InChIInChI=1S/C13H7BrF3NO4/c14-9-4-3-8(22-9)13(20)21-5-10(19)18-7-2-1-6(15)11(16)12(7)17/h1-4H,5H2,(H,18,19)
InChIKeyBJONRVHYJAUSDW-UHFFFAOYSA-N
XLogP3.25
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.10
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[4-chloro-2-(trifluoromethyl)anilino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2119042
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 5-bromofuran-2-carboxylate
CID 7716872
[2-(2-methoxyanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2589480
[2-[(4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573758
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2530916
[2-[(3-chloro-4-fluorophenyl)methylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 71820659
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromo-2-hydroxybenzoate
CID 16525414
[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2573753
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 1-benzofuran-2-carboxylate
CID 7194079
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 8014038
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-bromofuran-2-carboxylate
CID 2589494
[2-oxo-2-[[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]amino]ethyl] 4-ethylbenzoate
CID 7364824

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate?
The IUPAC name of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate (CID 2431119) is [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate is O=C(COC(=O)c1ccc(Br)o1)Nc1ccc(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate?
The InChIKey is BJONRVHYJAUSDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrF3NO4/c14-9-4-3-8(22-9)13(20)21-5-10(19)18-7-2-1-6(15)11(16)12(7)17/h1-4H,5H2,(H,18,19).
What are the key properties of [2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate?
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 5-bromofuran-2-carboxylate has a molecular weight of 378.10 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 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-bromofuran-2-carboxylate is sourced from PubChem (CID 2431119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).