5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline

C13H8Br2ClF2N — CID 102853232

IUPAC5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2cc(Cl)ccc2Br)cc1Br
InChIInChI=1S/C13H8Br2ClF2N/c14-9-2-1-8(16)3-7(9)6-19-13-4-10(15)11(17)5-12(13)18/h1-5,19H,6H2
InChIKeyNGZDILJIKQJDHP-UHFFFAOYSA-N
MW411.47 g/mol
LogP5.76
Rot. Bonds3

About 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline

5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline (PubChem CID 102853232) has the molecular formula C13H8Br2ClF2N and a molecular weight of 411.47 g/mol. Its IUPAC name is 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline.

Molecular Properties

Compound Name5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
PubChem CID102853232
Molecular FormulaC13H8Br2ClF2N
Molecular Weight411.47 g/mol
Exact Mass408.87
IUPAC Name5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline
SMILESFc1cc(F)c(NCc2cc(Cl)ccc2Br)cc1Br
InChIInChI=1S/C13H8Br2ClF2N/c14-9-2-1-8(16)3-7(9)6-19-13-4-10(15)11(17)5-12(13)18/h1-5,19H,6H2
InChIKeyNGZDILJIKQJDHP-UHFFFAOYSA-N
XLogP5.76
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.47
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline 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

N-[(2-bromo-5-chlorophenyl)methyl]-2,3,5-trifluoroaniline
CID 66161147
N-[(2-bromo-5-chlorophenyl)methyl]-2-fluoro-5-methylaniline
CID 66160456
N-[(2-bromo-5-fluorophenyl)methyl]-5-chloro-2-fluoroaniline
CID 43381942
5-bromo-N-[(4-chlorophenyl)methyl]-2,4-difluoroaniline
CID 102852740
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 107787441
5-bromo-N-[(3-bromo-2,6-difluorophenyl)methyl]-2,4-difluoroaniline
CID 106263798
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,6-difluoroaniline
CID 66155639
5-bromo-N-[(3-chloro-4-pyridinyl)methyl]-2,4-difluoroaniline
CID 102853589
4-bromo-N-[(2-bromo-5-methoxyphenyl)methyl]-2,5-difluoroaniline
CID 107610996
N-[(2-bromo-5-chlorophenyl)methyl]-2,3-dichloroaniline
CID 66159868
N-[(2-bromo-5-chlorophenyl)methyl]-4-chloro-3-fluoroaniline
CID 66159137
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2-methylaniline
CID 66161311

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline?
The IUPAC name of 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline (CID 102853232) is 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline.
What is the SMILES notation for 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline?
The canonical SMILES for 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline is Fc1cc(F)c(NCc2cc(Cl)ccc2Br)cc1Br.
What is the InChIKey of 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline?
The InChIKey is NGZDILJIKQJDHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8Br2ClF2N/c14-9-2-1-8(16)3-7(9)6-19-13-4-10(15)11(17)5-12(13)18/h1-5,19H,6H2.
What are the key properties of 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline?
5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline has a molecular weight of 411.47 g/mol, XLogP of 5.76, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-2,4-difluoroaniline is sourced from PubChem (CID 102853232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).