3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline

C11H13BrF3NO2S — CID 65491817

IUPAC3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-2-19(17,18)4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
InChIKeyACBLPUUQURNHQJ-UHFFFAOYSA-N
MW360.20 g/mol
LogP3.31
Rot. Bonds5

About 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline

3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline (PubChem CID 65491817) has the molecular formula C11H13BrF3NO2S and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline.

Molecular Properties

Compound Name3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
PubChem CID65491817
Molecular FormulaC11H13BrF3NO2S
Molecular Weight360.20 g/mol
Exact Mass358.98
IUPAC Name3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline
SMILESCCS(=O)(=O)CCNc1cc(Br)cc(C(F)(F)F)c1
InChIInChI=1S/C11H13BrF3NO2S/c1-2-19(17,18)4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3
InChIKeyACBLPUUQURNHQJ-UHFFFAOYSA-N
XLogP3.31
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline?
The IUPAC name of 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline (CID 65491817) is 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline.
What is the SMILES notation for 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline?
The canonical SMILES for 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline is CCS(=O)(=O)CCNc1cc(Br)cc(C(F)(F)F)c1.
What is the InChIKey of 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline?
The InChIKey is ACBLPUUQURNHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF3NO2S/c1-2-19(17,18)4-3-16-10-6-8(11(13,14)15)5-9(12)7-10/h5-7,16H,2-4H2,1H3.
What are the key properties of 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline?
3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline has a molecular weight of 360.20 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-ethylsulfonylethyl)-5-(trifluoromethyl)aniline is sourced from PubChem (CID 65491817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).