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

C7H4Br2F3NOS — CID 66871917

IUPAC2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C7H4Br2F3NOS/c8-4-1-3(2-5(9)6(4)13)15(14)7(10,11)12/h1-2H,13H2
InChIKeyBBIHHRKRPQXZOU-UHFFFAOYSA-N
MW366.98 g/mol
LogP3.42
Rot. Bonds1

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

2,6-dibromo-4-(trifluoromethylsulfinyl)aniline (PubChem CID 66871917) has the molecular formula C7H4Br2F3NOS and a molecular weight of 366.98 g/mol. Its IUPAC name is 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline.

Molecular Properties

Compound Name2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
PubChem CID66871917
Molecular FormulaC7H4Br2F3NOS
Molecular Weight366.98 g/mol
Exact Mass364.83
IUPAC Name2,6-dibromo-4-(trifluoromethylsulfinyl)aniline
SMILESNc1c(Br)cc(S(=O)C(F)(F)F)cc1Br
InChIInChI=1S/C7H4Br2F3NOS/c8-4-1-3(2-5(9)6(4)13)15(14)7(10,11)12/h1-2H,13H2
InChIKeyBBIHHRKRPQXZOU-UHFFFAOYSA-N
XLogP3.42
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.98
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline?
The IUPAC name of 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline (CID 66871917) is 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline.
What is the SMILES notation for 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline?
The canonical SMILES for 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline is Nc1c(Br)cc(S(=O)C(F)(F)F)cc1Br.
What is the InChIKey of 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline?
The InChIKey is BBIHHRKRPQXZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H4Br2F3NOS/c8-4-1-3(2-5(9)6(4)13)15(14)7(10,11)12/h1-2H,13H2.
What are the key properties of 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline?
2,6-dibromo-4-(trifluoromethylsulfinyl)aniline has a molecular weight of 366.98 g/mol, XLogP of 3.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dibromo-4-(trifluoromethylsulfinyl)aniline is sourced from PubChem (CID 66871917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).