[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

C15H11BrClFN2O3 — CID 7149287

IUPAC[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFN2O3/c16-8-1-4-13(19)10(5-8)15(22)23-7-14(21)20-9-2-3-12(18)11(17)6-9/h1-6H,7,19H2,(H,20,21)
InChIKeyLXDSPJZTJDNABT-UHFFFAOYSA-N
MW401.62 g/mol
LogP3.62
Rot. Bonds4

About [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate

[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (PubChem CID 7149287) has the molecular formula C15H11BrClFN2O3 and a molecular weight of 401.62 g/mol. Its IUPAC name is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.

Molecular Properties

Compound Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
PubChem CID7149287
Molecular FormulaC15H11BrClFN2O3
Molecular Weight401.62 g/mol
Exact Mass399.96
IUPAC Name[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
SMILESNc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C15H11BrClFN2O3/c16-8-1-4-13(19)10(5-8)15(22)23-7-14(21)20-9-2-3-12(18)11(17)6-9/h1-6H,7,19H2,(H,20,21)
InChIKeyLXDSPJZTJDNABT-UHFFFAOYSA-N
XLogP3.62
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.62
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate 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-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149322
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149020
[2-(naphthalen-2-ylamino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149341
[2-(2,5-difluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149171
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-aminobenzoate
CID 7781191
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328
[2-(3-acetamidoanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149168
[2-(naphthalen-2-ylamino)-2-oxoethyl] 5-bromo-2-fluorobenzoate
CID 8803664
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] benzoate
CID 2350542
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7781603
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542838
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-anilinobenzoate
CID 7857721

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The IUPAC name of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate (CID 7149287) is [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate.
What is the SMILES notation for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The canonical SMILES for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is Nc1ccc(Br)cc1C(=O)OCC(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
The InChIKey is LXDSPJZTJDNABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrClFN2O3/c16-8-1-4-13(19)10(5-8)15(22)23-7-14(21)20-9-2-3-12(18)11(17)6-9/h1-6H,7,19H2,(H,20,21).
What are the key properties of [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate?
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate has a molecular weight of 401.62 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 2-amino-5-bromobenzoate is sourced from PubChem (CID 7149287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).