5-methyl-2-(trifluoromethylsulfonyl)aniline

C8H8F3NO2S — CID 112724106

IUPAC5-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)c(N)c1
InChIInChI=1S/C8H8F3NO2S/c1-5-2-3-7(6(12)4-5)15(13,14)8(9,10)11/h2-4H,12H2,1H3
InChIKeyLIBWTMGKMBSDLX-UHFFFAOYSA-N
MW239.22 g/mol
LogP1.87
Rot. Bonds1

About 5-methyl-2-(trifluoromethylsulfonyl)aniline

5-methyl-2-(trifluoromethylsulfonyl)aniline (PubChem CID 112724106) has the molecular formula C8H8F3NO2S and a molecular weight of 239.22 g/mol. Its IUPAC name is 5-methyl-2-(trifluoromethylsulfonyl)aniline.

Molecular Properties

Compound Name5-methyl-2-(trifluoromethylsulfonyl)aniline
PubChem CID112724106
Molecular FormulaC8H8F3NO2S
Molecular Weight239.22 g/mol
Exact Mass239.02
IUPAC Name5-methyl-2-(trifluoromethylsulfonyl)aniline
SMILESCc1ccc(S(=O)(=O)C(F)(F)F)c(N)c1
InChIInChI=1S/C8H8F3NO2S/c1-5-2-3-7(6(12)4-5)15(13,14)8(9,10)11/h2-4H,12H2,1H3
InChIKeyLIBWTMGKMBSDLX-UHFFFAOYSA-N
XLogP1.87
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 ≤ 51.87
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 5-methyl-2-(trifluoromethylsulfonyl)aniline?
The IUPAC name of 5-methyl-2-(trifluoromethylsulfonyl)aniline (CID 112724106) is 5-methyl-2-(trifluoromethylsulfonyl)aniline.
What is the SMILES notation for 5-methyl-2-(trifluoromethylsulfonyl)aniline?
The canonical SMILES for 5-methyl-2-(trifluoromethylsulfonyl)aniline is Cc1ccc(S(=O)(=O)C(F)(F)F)c(N)c1.
What is the InChIKey of 5-methyl-2-(trifluoromethylsulfonyl)aniline?
The InChIKey is LIBWTMGKMBSDLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3NO2S/c1-5-2-3-7(6(12)4-5)15(13,14)8(9,10)11/h2-4H,12H2,1H3.
What are the key properties of 5-methyl-2-(trifluoromethylsulfonyl)aniline?
5-methyl-2-(trifluoromethylsulfonyl)aniline has a molecular weight of 239.22 g/mol, XLogP of 1.87, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(trifluoromethylsulfonyl)aniline is sourced from PubChem (CID 112724106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).