4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline

C12H15ClF3NO2S — CID 106723008

IUPAC4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCCCS(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-2-6-20(18,19)7-5-17-11-4-3-9(13)8-10(11)12(14,15)16/h3-4,8,17H,2,5-7H2,1H3
InChIKeyQAZCLQVLOVHQLR-UHFFFAOYSA-N
MW329.77 g/mol
LogP3.60
Rot. Bonds6

About 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline

4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline (PubChem CID 106723008) has the molecular formula C12H15ClF3NO2S and a molecular weight of 329.77 g/mol. Its IUPAC name is 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline.

Molecular Properties

Compound Name4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline
PubChem CID106723008
Molecular FormulaC12H15ClF3NO2S
Molecular Weight329.77 g/mol
Exact Mass329.05
IUPAC Name4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline
SMILESCCCS(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F
InChIInChI=1S/C12H15ClF3NO2S/c1-2-6-20(18,19)7-5-17-11-4-3-9(13)8-10(11)12(14,15)16/h3-4,8,17H,2,5-7H2,1H3
InChIKeyQAZCLQVLOVHQLR-UHFFFAOYSA-N
XLogP3.60
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.77
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline?
The IUPAC name of 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline (CID 106723008) is 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline.
What is the SMILES notation for 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline?
The canonical SMILES for 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline is CCCS(=O)(=O)CCNc1ccc(Cl)cc1C(F)(F)F.
What is the InChIKey of 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline?
The InChIKey is QAZCLQVLOVHQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClF3NO2S/c1-2-6-20(18,19)7-5-17-11-4-3-9(13)8-10(11)12(14,15)16/h3-4,8,17H,2,5-7H2,1H3.
What are the key properties of 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline?
4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline has a molecular weight of 329.77 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2-propylsulfonylethyl)-2-(trifluoromethyl)aniline is sourced from PubChem (CID 106723008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).