3-methylsulfonyl-5-(trifluoromethyl)aniline

C8H8F3NO2S — CID 59286146

IUPAC3-methylsulfonyl-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKeyYEBXSIICNGLSNB-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.69
Rot. Bonds1

About 3-methylsulfonyl-5-(trifluoromethyl)aniline

3-methylsulfonyl-5-(trifluoromethyl)aniline (PubChem CID 59286146) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 3-methylsulfonyl-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-methylsulfonyl-5-(trifluoromethyl)aniline
PubChem CID59286146
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name3-methylsulfonyl-5-(trifluoromethyl)aniline
SMILESCS(=O)(=O)c1cc(N)cc(C(F)(F)F)c1
InChIInChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3
InChIKeyYEBXSIICNGLSNB-UHFFFAOYSA-N
XLogP1.69
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.22
LogP ≤ 51.69
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 3-methylsulfonyl-5-(trifluoromethyl)aniline?
The IUPAC name of 3-methylsulfonyl-5-(trifluoromethyl)aniline (CID 59286146) is 3-methylsulfonyl-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-methylsulfonyl-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-methylsulfonyl-5-(trifluoromethyl)aniline is CS(=O)(=O)c1cc(N)cc(C(F)(F)F)c1.
What is the InChIKey of 3-methylsulfonyl-5-(trifluoromethyl)aniline?
The InChIKey is YEBXSIICNGLSNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-15(13,14)7-3-5(8(9,10)11)2-6(12)4-7/h2-4H,12H2,1H3.
What are the key properties of 3-methylsulfonyl-5-(trifluoromethyl)aniline?
3-methylsulfonyl-5-(trifluoromethyl)aniline has a molecular weight of 239.22 g/mol, XLogP of 1.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfonyl-5-(trifluoromethyl)aniline is sourced from PubChem (CID 59286146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).