4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline

C8H7BrF3NO2S — CID 172876527

IUPAC4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCc1c(Br)ccc(N)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c1-4-5(9)2-3-6(13)7(4)16(14,15)8(10,11)12/h2-3H,13H2,1H3
InChIKeyNAGUCNMNYQOMCX-UHFFFAOYSA-N
MW318.11 g/mol
LogP2.63
Rot. Bonds1

About 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline

4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline (PubChem CID 172876527) has the molecular formula C8H7BrF3NO2S and a molecular weight of 318.11 g/mol. Its IUPAC name is 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline
PubChem CID172876527
Molecular FormulaC8H7BrF3NO2S
Molecular Weight318.11 g/mol
Exact Mass316.93
IUPAC Name4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCc1c(Br)ccc(N)c1S(=O)(=O)C(F)(F)F
InChIInChI=1S/C8H7BrF3NO2S/c1-4-5(9)2-3-6(13)7(4)16(14,15)8(10,11)12/h2-3H,13H2,1H3
InChIKeyNAGUCNMNYQOMCX-UHFFFAOYSA-N
XLogP2.63
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)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-3-methyl-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline (CID 172876527) is 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline is Cc1c(Br)ccc(N)c1S(=O)(=O)C(F)(F)F.
What is the InChIKey of 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is NAGUCNMNYQOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrF3NO2S/c1-4-5(9)2-3-6(13)7(4)16(14,15)8(10,11)12/h2-3H,13H2,1H3.
What are the key properties of 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline?
4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 318.11 g/mol, XLogP of 2.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methyl-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 172876527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).