3-bromo-4,5-dichloroaniline

C6H4BrCl2N — CID 91681180

IUPAC3-bromo-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)c(Br)c1
InChIInChI=1S/C6H4BrCl2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKeySUTBXHPATPQJMZ-UHFFFAOYSA-N
MW240.91 g/mol
LogP3.34
Rot. Bonds

About 3-bromo-4,5-dichloroaniline

3-bromo-4,5-dichloroaniline (PubChem CID 91681180) has the molecular formula C6H4BrCl2N and a molecular weight of 240.91 g/mol. Its IUPAC name is 3-bromo-4,5-dichloroaniline.

Molecular Properties

Compound Name3-bromo-4,5-dichloroaniline
PubChem CID91681180
Molecular FormulaC6H4BrCl2N
Molecular Weight240.91 g/mol
Exact Mass238.89
IUPAC Name3-bromo-4,5-dichloroaniline
SMILESNc1cc(Cl)c(Cl)c(Br)c1
InChIInChI=1S/C6H4BrCl2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2
InChIKeySUTBXHPATPQJMZ-UHFFFAOYSA-N
XLogP3.34
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.91
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-4,5-dichloroaniline?
The IUPAC name of 3-bromo-4,5-dichloroaniline (CID 91681180) is 3-bromo-4,5-dichloroaniline.
What is the SMILES notation for 3-bromo-4,5-dichloroaniline?
The canonical SMILES for 3-bromo-4,5-dichloroaniline is Nc1cc(Cl)c(Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4,5-dichloroaniline?
The InChIKey is SUTBXHPATPQJMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4BrCl2N/c7-4-1-3(10)2-5(8)6(4)9/h1-2H,10H2.
What are the key properties of 3-bromo-4,5-dichloroaniline?
3-bromo-4,5-dichloroaniline has a molecular weight of 240.91 g/mol, XLogP of 3.34, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4,5-dichloroaniline is sourced from PubChem (CID 91681180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).