4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline

C13H8BrCl3N2O2 — CID 107789015

IUPAC4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Br)c(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C13H8BrCl3N2O2/c14-8-2-4-10(13(17)12(8)16)18-6-7-1-3-9(15)11(5-7)19(20)21/h1-5,18H,6H2
InChIKeyFTIKIQYRGWWELZ-UHFFFAOYSA-N
MW410.48 g/mol
LogP5.93
Rot. Bonds4

About 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline

4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline (PubChem CID 107789015) has the molecular formula C13H8BrCl3N2O2 and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
PubChem CID107789015
Molecular FormulaC13H8BrCl3N2O2
Molecular Weight410.48 g/mol
Exact Mass407.88
IUPAC Name4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(CNc2ccc(Br)c(Cl)c2Cl)ccc1Cl
InChIInChI=1S/C13H8BrCl3N2O2/c14-8-2-4-10(13(17)12(8)16)18-6-7-1-3-9(15)11(5-7)19(20)21/h1-5,18H,6H2
InChIKeyFTIKIQYRGWWELZ-UHFFFAOYSA-N
XLogP5.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.48
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
N-[(4-bromo-3-nitrophenyl)methyl]-2,4-dichloroaniline
CID 43758693
4-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-iodoaniline
CID 107635221
5-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-2-fluoroaniline
CID 115558116
2-chloro-N-[(4-chloro-3-nitrophenyl)methyl]-5-methylaniline
CID 107634704
4-bromo-2,3-dichloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 107788816
N-[(4-chloro-3-nitrophenyl)methyl]-2,5-dimethylaniline
CID 81301563
N-[(4-chloro-3-nitrophenyl)methyl]-4-methoxy-2-methylaniline
CID 81296433
N-[(4-bromo-3-methylphenyl)methyl]-4-chloro-2-nitroaniline
CID 66474402
N-[(4-chloro-3-nitrophenyl)methyl]-4-ethylaniline
CID 115281337
4-chloro-N-[(3,4-dichlorophenyl)methyl]-3-nitroaniline
CID 22217217
1-(3-bromophenyl)-N-[(4-chloro-3-nitrophenyl)methyl]methanamine
CID 78916588

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline?
The IUPAC name of 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline (CID 107789015) is 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(CNc2ccc(Br)c(Cl)c2Cl)ccc1Cl.
What is the InChIKey of 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline?
The InChIKey is FTIKIQYRGWWELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrCl3N2O2/c14-8-2-4-10(13(17)12(8)16)18-6-7-1-3-9(15)11(5-7)19(20)21/h1-5,18H,6H2.
What are the key properties of 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline?
4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline has a molecular weight of 410.48 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2,3-dichloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline is sourced from PubChem (CID 107789015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).