4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline

C11H13BrF3NO2S — CID 63190891

IUPAC4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO2S/c1-19(17,18)6-2-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyGITIEFJEFQUXFP-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.31
Rot. Bonds5

About 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline

4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline (PubChem CID 63190891) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline
PubChem CID63190891
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C11H13BrF3NO2S/c1-19(17,18)6-2-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3
InChIKeyGITIEFJEFQUXFP-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)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 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline (CID 63190891) is 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline is CS(=O)(=O)CCCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline?
The InChIKey is GITIEFJEFQUXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-19(17,18)6-2-5-16-10-4-3-8(12)7-9(10)11(13,14)15/h3-4,7,16H,2,5-6H2,1H3.
What are the key properties of 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline has a molecular weight of 360.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methylsulfonylpropyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 63190891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).