4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline

C12H9Br2Cl2NO — CID 114001608

IUPAC4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(Br)o1
InChIInChI=1S/C12H9Br2Cl2NO/c1-6(9-4-5-10(14)18-9)17-8-3-2-7(13)11(15)12(8)16/h2-6,17H,1H3
InChIKeyAORHYMKIKPIQSO-UHFFFAOYSA-N
MW413.92 g/mol
LogP6.28
Rot. Bonds3

About 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline

4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline (PubChem CID 114001608) has the molecular formula C12H9Br2Cl2NO and a molecular weight of 413.92 g/mol. Its IUPAC name is 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
PubChem CID114001608
Molecular FormulaC12H9Br2Cl2NO
Molecular Weight413.92 g/mol
Exact Mass410.84
IUPAC Name4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline
SMILESCC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(Br)o1
InChIInChI=1S/C12H9Br2Cl2NO/c1-6(9-4-5-10(14)18-9)17-8-3-2-7(13)11(15)12(8)16/h2-6,17H,1H3
InChIKeyAORHYMKIKPIQSO-UHFFFAOYSA-N
XLogP6.28
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.92
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline 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-bromo-N-[1-(5-bromofuran-2-yl)ethyl]aniline
CID 104652074
N-[1-(5-bromofuran-2-yl)ethyl]-6-chloro-2-methylpyridin-3-amine
CID 114049353
2-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-fluoroaniline
CID 104652219
N-[1-(5-bromofuran-2-yl)ethyl]-3-chloro-2-methylaniline
CID 113437440
N-[1-(5-bromofuran-2-yl)ethyl]-4-chloroaniline
CID 104652071
N-[1-(5-bromofuran-2-yl)ethyl]-2,4-dimethylaniline
CID 113437433
4-bromo-2,3-dichloro-N-[1-(3,5-difluorophenyl)ethyl]aniline
CID 107787506
N-[1-(5-bromofuran-2-yl)ethyl]-2,6-dichloroaniline
CID 104653070
4-bromo-2,3-dichloro-N-[1-(2-methylpyrazol-3-yl)ethyl]aniline
CID 107787459
3-(4-bromo-2,3-dichloroanilino)butan-2-ol
CID 107788804
4-bromo-2,3-dichloro-N-pentan-2-ylaniline
CID 107787687
4-bromo-N-but-3-en-2-yl-2,3-dichloroaniline
CID 107908489

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline (CID 114001608) is 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline is CC(Nc1ccc(Br)c(Cl)c1Cl)c1ccc(Br)o1.
What is the InChIKey of 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline?
The InChIKey is AORHYMKIKPIQSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2Cl2NO/c1-6(9-4-5-10(14)18-9)17-8-3-2-7(13)11(15)12(8)16/h2-6,17H,1H3.
What are the key properties of 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline?
4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline has a molecular weight of 413.92 g/mol, XLogP of 6.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-2,3-dichloroaniline is sourced from PubChem (CID 114001608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).