4-ethylsulfonyl-3-(trifluoromethyl)aniline

C9H10F3NO2S — CID 60925769

IUPAC4-ethylsulfonyl-3-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-2-16(14,15)8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyCHDMDLMAYGFSMC-UHFFFAOYSA-N
MW253.24 g/mol
LogP2.08
Rot. Bonds2

About 4-ethylsulfonyl-3-(trifluoromethyl)aniline

4-ethylsulfonyl-3-(trifluoromethyl)aniline (PubChem CID 60925769) has the molecular formula C9H10F3NO2S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-ethylsulfonyl-3-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-ethylsulfonyl-3-(trifluoromethyl)aniline
PubChem CID60925769
Molecular FormulaC9H10F3NO2S
Molecular Weight253.24 g/mol
Exact Mass253.04
IUPAC Name4-ethylsulfonyl-3-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)c1ccc(N)cc1C(F)(F)F
InChIInChI=1S/C9H10F3NO2S/c1-2-16(14,15)8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3
InChIKeyCHDMDLMAYGFSMC-UHFFFAOYSA-N
XLogP2.08
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 52.08
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 4-ethylsulfonyl-3-(trifluoromethyl)aniline?
The IUPAC name of 4-ethylsulfonyl-3-(trifluoromethyl)aniline (CID 60925769) is 4-ethylsulfonyl-3-(trifluoromethyl)aniline.
What is the SMILES notation for 4-ethylsulfonyl-3-(trifluoromethyl)aniline?
The canonical SMILES for 4-ethylsulfonyl-3-(trifluoromethyl)aniline is CCS(=O)(=O)c1ccc(N)cc1C(F)(F)F.
What is the InChIKey of 4-ethylsulfonyl-3-(trifluoromethyl)aniline?
The InChIKey is CHDMDLMAYGFSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3NO2S/c1-2-16(14,15)8-4-3-6(13)5-7(8)9(10,11)12/h3-5H,2,13H2,1H3.
What are the key properties of 4-ethylsulfonyl-3-(trifluoromethyl)aniline?
4-ethylsulfonyl-3-(trifluoromethyl)aniline has a molecular weight of 253.24 g/mol, XLogP of 2.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-3-(trifluoromethyl)aniline is sourced from PubChem (CID 60925769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).