4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline

C10H11BrF3NO2S — CID 54932587

IUPAC4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-18(16,17)5-4-15-9-3-2-7(11)6-8(9)10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyXMNFGWHSNUEXHG-UHFFFAOYSA-N
MW346.17 g/mol
LogP2.92
Rot. Bonds4

About 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline

4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline (PubChem CID 54932587) has the molecular formula C10H11BrF3NO2S and a molecular weight of 346.17 g/mol. Its IUPAC name is 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline
PubChem CID54932587
Molecular FormulaC10H11BrF3NO2S
Molecular Weight346.17 g/mol
Exact Mass344.96
IUPAC Name4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCS(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F
InChIInChI=1S/C10H11BrF3NO2S/c1-18(16,17)5-4-15-9-3-2-7(11)6-8(9)10(12,13)14/h2-3,6,15H,4-5H2,1H3
InChIKeyXMNFGWHSNUEXHG-UHFFFAOYSA-N
XLogP2.92
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.17
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline (CID 54932587) is 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline is CS(=O)(=O)CCNc1ccc(Br)cc1C(F)(F)F.
What is the InChIKey of 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline?
The InChIKey is XMNFGWHSNUEXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF3NO2S/c1-18(16,17)5-4-15-9-3-2-7(11)6-8(9)10(12,13)14/h2-3,6,15H,4-5H2,1H3.
What are the key properties of 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline?
4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline has a molecular weight of 346.17 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(2-methylsulfonylethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 54932587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).