4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine

C12H8BrCl3N2 — CID 29066726

IUPAC4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H8BrCl3N2/c13-6-1-2-11(10(17)3-6)18-12-5-8(15)7(14)4-9(12)16/h1-5,18H,17H2
InChIKeyVOFNZOUVZRNVTP-UHFFFAOYSA-N
MW366.47 g/mol
LogP5.74
Rot. Bonds2

About 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine

4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine (PubChem CID 29066726) has the molecular formula C12H8BrCl3N2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
PubChem CID29066726
Molecular FormulaC12H8BrCl3N2
Molecular Weight366.47 g/mol
Exact Mass363.89
IUPAC Name4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
SMILESNc1cc(Br)ccc1Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C12H8BrCl3N2/c13-6-1-2-11(10(17)3-6)18-12-5-8(15)7(14)4-9(12)16/h1-5,18H,17H2
InChIKeyVOFNZOUVZRNVTP-UHFFFAOYSA-N
XLogP5.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.47
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 66066255
1-N-(4-bromo-2-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 43349543
4-bromo-1-N-(3,5-dichlorophenyl)benzene-1,2-diamine
CID 29066963
4-bromo-1-N-(3,5-dichloro-4-fluorophenyl)benzene-1,2-diamine
CID 107571476
4-bromo-1-N-(5-chloro-2-methylphenyl)benzene-1,2-diamine
CID 29067533
4-bromo-2-N-(2,4-dichlorophenyl)benzene-1,2-diamine
CID 65343558
1-N-(5-bromo-2-chlorophenyl)-4-methylsulfonylbenzene-1,2-diamine
CID 62914121
4-bromo-1-N-(4-fluorophenyl)benzene-1,2-diamine
CID 43148755
4-N-(5-bromo-2-chlorophenyl)benzene-1,4-diamine
CID 62913398
2-(2-amino-4,5-dichloroanilino)-4-bromobenzonitrile
CID 107797069
1-N-(4-bromo-2-methylphenyl)-4-chlorobenzene-1,2-diamine
CID 29066657
1-N-(4-bromo-2-chlorophenyl)-4-fluoro-5-methylbenzene-1,2-diamine
CID 103589913

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine (CID 29066726) is 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine is Nc1cc(Br)ccc1Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
The InChIKey is VOFNZOUVZRNVTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrCl3N2/c13-6-1-2-11(10(17)3-6)18-12-5-8(15)7(14)4-9(12)16/h1-5,18H,17H2.
What are the key properties of 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine?
4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine has a molecular weight of 366.47 g/mol, XLogP of 5.74, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine is sourced from PubChem (CID 29066726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).