4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline

C13H8Br2Cl3N — CID 107788034

IUPAC4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
SMILESClc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C13H8Br2Cl3N/c14-9-3-4-11(13(18)12(9)17)19-6-7-1-2-8(16)5-10(7)15/h1-5,19H,6H2
InChIKeyUGOBUJDOTLVPDJ-UHFFFAOYSA-N
MW444.38 g/mol
LogP6.78
Rot. Bonds3

About 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline

4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline (PubChem CID 107788034) has the molecular formula C13H8Br2Cl3N and a molecular weight of 444.38 g/mol. Its IUPAC name is 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
PubChem CID107788034
Molecular FormulaC13H8Br2Cl3N
Molecular Weight444.38 g/mol
Exact Mass440.81
IUPAC Name4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline
SMILESClc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(Br)c1
InChIInChI=1S/C13H8Br2Cl3N/c14-9-3-4-11(13(18)12(9)17)19-6-7-1-2-8(16)5-10(7)15/h1-5,19H,6H2
InChIKeyUGOBUJDOTLVPDJ-UHFFFAOYSA-N
XLogP6.78
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.38
LogP ≤ 56.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
N-[(2-bromo-4-fluorophenyl)methyl]-4-chloro-2-fluoroaniline
CID 63491887
4-bromo-2,3-dichloro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 107787508
4-bromo-2,3-dichloro-N-[(2,4-dimethoxyphenyl)methyl]aniline
CID 107787753
N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-5-chloropyridin-3-amine
CID 112749950
N-[(2-bromo-4-chlorophenyl)methyl]-2-methylpropan-2-amine
CID 75361237
4-bromo-N-[(5-bromo-2-methoxyphenyl)methyl]-2,3-dichloroaniline
CID 107787860
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505
4-bromo-2,3-dichloro-N-[(1-ethyl-2,5-dimethylpyrrol-3-yl)methyl]aniline
CID 107788106
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[(2-bromophenyl)methyl]-4-chloro-2-iodoaniline
CID 107631624

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline?
The IUPAC name of 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline (CID 107788034) is 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline.
What is the SMILES notation for 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline?
The canonical SMILES for 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline is Clc1ccc(CNc2ccc(Br)c(Cl)c2Cl)c(Br)c1.
What is the InChIKey of 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline?
The InChIKey is UGOBUJDOTLVPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2Cl3N/c14-9-3-4-11(13(18)12(9)17)19-6-7-1-2-8(16)5-10(7)15/h1-5,19H,6H2.
What are the key properties of 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline?
4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline has a molecular weight of 444.38 g/mol, XLogP of 6.78, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-2,3-dichloroaniline is sourced from PubChem (CID 107788034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).