3-(trifluoromethylsulfonyl)aniline

C7H6F3NO2S — CID 2735943

IUPAC3-(trifluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKeyLZYNHEOVZMLXIO-UHFFFAOYSA-N
MW225.19 g/mol
LogP1.56
Rot. Bonds1

About 3-(trifluoromethylsulfonyl)aniline

3-(trifluoromethylsulfonyl)aniline (PubChem CID 2735943) has the molecular formula C7H6F3NO2S and a molecular weight of 225.19 g/mol. Its IUPAC name is 3-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name3-(trifluoromethylsulfonyl)aniline
PubChem CID2735943
Molecular FormulaC7H6F3NO2S
Molecular Weight225.19 g/mol
Exact Mass225.01
IUPAC Name3-(trifluoromethylsulfonyl)aniline
SMILESNc1cccc(S(=O)(=O)C(F)(F)F)c1
InChIInChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2
InChIKeyLZYNHEOVZMLXIO-UHFFFAOYSA-N
XLogP1.56
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-(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 3-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 3-(trifluoromethylsulfonyl)aniline (CID 2735943) is 3-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 3-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 3-(trifluoromethylsulfonyl)aniline is Nc1cccc(S(=O)(=O)C(F)(F)F)c1.
What is the InChIKey of 3-(trifluoromethylsulfonyl)aniline?
The InChIKey is LZYNHEOVZMLXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3NO2S/c8-7(9,10)14(12,13)6-3-1-2-5(11)4-6/h1-4H,11H2.
What are the key properties of 3-(trifluoromethylsulfonyl)aniline?
3-(trifluoromethylsulfonyl)aniline has a molecular weight of 225.19 g/mol, XLogP of 1.56, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 2735943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).