4-(4-bromo-2,3-dichloroanilino)pentanoic acid

C11H12BrCl2NO2 — CID 114001638

IUPAC4-(4-bromo-2,3-dichloroanilino)pentanoic acid
SMILESCC(CCC(=O)O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-6(2-5-9(16)17)15-8-4-3-7(12)10(13)11(8)14/h3-4,6,15H,2,5H2,1H3,(H,16,17)
InChIKeyCLSWENTWBLXFQE-UHFFFAOYSA-N
MW341.03 g/mol
LogP4.42
Rot. Bonds5

About 4-(4-bromo-2,3-dichloroanilino)pentanoic acid

4-(4-bromo-2,3-dichloroanilino)pentanoic acid (PubChem CID 114001638) has the molecular formula C11H12BrCl2NO2 and a molecular weight of 341.03 g/mol. Its IUPAC name is 4-(4-bromo-2,3-dichloroanilino)pentanoic acid.

Molecular Properties

Compound Name4-(4-bromo-2,3-dichloroanilino)pentanoic acid
PubChem CID114001638
Molecular FormulaC11H12BrCl2NO2
Molecular Weight341.03 g/mol
Exact Mass338.94
IUPAC Name4-(4-bromo-2,3-dichloroanilino)pentanoic acid
SMILESCC(CCC(=O)O)Nc1ccc(Br)c(Cl)c1Cl
InChIInChI=1S/C11H12BrCl2NO2/c1-6(2-5-9(16)17)15-8-4-3-7(12)10(13)11(8)14/h3-4,6,15H,2,5H2,1H3,(H,16,17)
InChIKeyCLSWENTWBLXFQE-UHFFFAOYSA-N
XLogP4.42
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.03
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(4-bromo-2,3-dichloroanilino)pentanoic acid 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

4-bromo-2,3-dichloro-N-pentan-2-ylaniline
CID 107787687
4-(2-bromo-5-fluoroanilino)pentanoic acid
CID 107633429
4-bromo-2,3-dichloro-N-octan-2-ylaniline
CID 107787672
5-(4-bromo-2,3-dichloroanilino)-3-methyl-5-oxopentanoic acid
CID 114001552
2-(4-bromo-2,3-dichloroanilino)-3-methoxypropanoic acid
CID 107791298
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
methyl 2-(4-bromo-2,3-dichloroanilino)butanoate
CID 107788119
4-bromo-2,3-dichloro-N-[4-(furan-2-yl)butan-2-yl]aniline
CID 107787692
4-bromo-2,3-dichloro-N-pentan-3-ylaniline
CID 107788059
4-bromo-2,3-dichloro-N-[1-(2-fluorophenyl)propan-2-yl]aniline
CID 107787388
N-(4-bromo-2,3-dichlorophenyl)acetamide
CID 22462548
N-(4-bromo-2,3-dichlorophenyl)-2-methyl-3-(methylamino)propanamide
CID 114001833

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-dichloroanilino)pentanoic acid?
The IUPAC name of 4-(4-bromo-2,3-dichloroanilino)pentanoic acid (CID 114001638) is 4-(4-bromo-2,3-dichloroanilino)pentanoic acid.
What is the SMILES notation for 4-(4-bromo-2,3-dichloroanilino)pentanoic acid?
The canonical SMILES for 4-(4-bromo-2,3-dichloroanilino)pentanoic acid is CC(CCC(=O)O)Nc1ccc(Br)c(Cl)c1Cl.
What is the InChIKey of 4-(4-bromo-2,3-dichloroanilino)pentanoic acid?
The InChIKey is CLSWENTWBLXFQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrCl2NO2/c1-6(2-5-9(16)17)15-8-4-3-7(12)10(13)11(8)14/h3-4,6,15H,2,5H2,1H3,(H,16,17).
What are the key properties of 4-(4-bromo-2,3-dichloroanilino)pentanoic acid?
4-(4-bromo-2,3-dichloroanilino)pentanoic acid has a molecular weight of 341.03 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-dichloroanilino)pentanoic acid is sourced from PubChem (CID 114001638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).