2,4-dibromo-6-(difluoromethylsulfonyl)aniline

C7H5Br2F2NO2S — CID 13218913

IUPAC2,4-dibromo-6-(difluoromethylsulfonyl)aniline
SMILESNc1c(Br)cc(Br)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C7H5Br2F2NO2S/c8-3-1-4(9)6(12)5(2-3)15(13,14)7(10)11/h1-2,7H,12H2
InChIKeyPJBFNOKCGZKPIJ-UHFFFAOYSA-N
MW364.99 g/mol
LogP2.79
Rot. Bonds2

About 2,4-dibromo-6-(difluoromethylsulfonyl)aniline

2,4-dibromo-6-(difluoromethylsulfonyl)aniline (PubChem CID 13218913) has the molecular formula C7H5Br2F2NO2S and a molecular weight of 364.99 g/mol. Its IUPAC name is 2,4-dibromo-6-(difluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name2,4-dibromo-6-(difluoromethylsulfonyl)aniline
PubChem CID13218913
Molecular FormulaC7H5Br2F2NO2S
Molecular Weight364.99 g/mol
Exact Mass362.84
IUPAC Name2,4-dibromo-6-(difluoromethylsulfonyl)aniline
SMILESNc1c(Br)cc(Br)cc1S(=O)(=O)C(F)F
InChIInChI=1S/C7H5Br2F2NO2S/c8-3-1-4(9)6(12)5(2-3)15(13,14)7(10)11/h1-2,7H,12H2
InChIKeyPJBFNOKCGZKPIJ-UHFFFAOYSA-N
XLogP2.79
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.99
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-6-(difluoromethylsulfonyl)aniline?
The IUPAC name of 2,4-dibromo-6-(difluoromethylsulfonyl)aniline (CID 13218913) is 2,4-dibromo-6-(difluoromethylsulfonyl)aniline.
What is the SMILES notation for 2,4-dibromo-6-(difluoromethylsulfonyl)aniline?
The canonical SMILES for 2,4-dibromo-6-(difluoromethylsulfonyl)aniline is Nc1c(Br)cc(Br)cc1S(=O)(=O)C(F)F.
What is the InChIKey of 2,4-dibromo-6-(difluoromethylsulfonyl)aniline?
The InChIKey is PJBFNOKCGZKPIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5Br2F2NO2S/c8-3-1-4(9)6(12)5(2-3)15(13,14)7(10)11/h1-2,7H,12H2.
What are the key properties of 2,4-dibromo-6-(difluoromethylsulfonyl)aniline?
2,4-dibromo-6-(difluoromethylsulfonyl)aniline has a molecular weight of 364.99 g/mol, XLogP of 2.79, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-6-(difluoromethylsulfonyl)aniline is sourced from PubChem (CID 13218913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).