2,3,4-tribromo-6-(bromomethyl)aniline

C7H5Br4N — CID 175165901

IUPAC2,3,4-tribromo-6-(bromomethyl)aniline
SMILESNc1c(CBr)cc(Br)c(Br)c1Br
InChIInChI=1S/C7H5Br4N/c8-2-3-1-4(9)5(10)6(11)7(3)12/h1H,2,12H2
InChIKeyWYSSYZJOYLMKHT-UHFFFAOYSA-N
MW422.74 g/mol
LogP4.45
Rot. Bonds1

About 2,3,4-tribromo-6-(bromomethyl)aniline

2,3,4-tribromo-6-(bromomethyl)aniline (PubChem CID 175165901) has the molecular formula C7H5Br4N and a molecular weight of 422.74 g/mol. Its IUPAC name is 2,3,4-tribromo-6-(bromomethyl)aniline.

Molecular Properties

Compound Name2,3,4-tribromo-6-(bromomethyl)aniline
PubChem CID175165901
Molecular FormulaC7H5Br4N
Molecular Weight422.74 g/mol
Exact Mass418.72
IUPAC Name2,3,4-tribromo-6-(bromomethyl)aniline
SMILESNc1c(CBr)cc(Br)c(Br)c1Br
InChIInChI=1S/C7H5Br4N/c8-2-3-1-4(9)5(10)6(11)7(3)12/h1H,2,12H2
InChIKeyWYSSYZJOYLMKHT-UHFFFAOYSA-N
XLogP4.45
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.74
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 2,3,4-tribromo-6-(bromomethyl)aniline?
The IUPAC name of 2,3,4-tribromo-6-(bromomethyl)aniline (CID 175165901) is 2,3,4-tribromo-6-(bromomethyl)aniline.
What is the SMILES notation for 2,3,4-tribromo-6-(bromomethyl)aniline?
The canonical SMILES for 2,3,4-tribromo-6-(bromomethyl)aniline is Nc1c(CBr)cc(Br)c(Br)c1Br.
What is the InChIKey of 2,3,4-tribromo-6-(bromomethyl)aniline?
The InChIKey is WYSSYZJOYLMKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br4N/c8-2-3-1-4(9)5(10)6(11)7(3)12/h1H,2,12H2.
What are the key properties of 2,3,4-tribromo-6-(bromomethyl)aniline?
2,3,4-tribromo-6-(bromomethyl)aniline has a molecular weight of 422.74 g/mol, XLogP of 4.45, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-tribromo-6-(bromomethyl)aniline is sourced from PubChem (CID 175165901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).