2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline

C11H13ClF3NO2S — CID 64631132

IUPAC2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-7(6-19(2,17)18)16-10-8(11(13,14)15)4-3-5-9(10)12/h3-5,7,16H,6H2,1-2H3
InChIKeyAYTIERYFJVUVTQ-UHFFFAOYSA-N
MW315.74 g/mol
LogP3.20
Rot. Bonds4

About 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline

2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline (PubChem CID 64631132) has the molecular formula C11H13ClF3NO2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline
PubChem CID64631132
Molecular FormulaC11H13ClF3NO2S
Molecular Weight315.74 g/mol
Exact Mass315.03
IUPAC Name2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline
SMILESCC(CS(C)(=O)=O)Nc1c(Cl)cccc1C(F)(F)F
InChIInChI=1S/C11H13ClF3NO2S/c1-7(6-19(2,17)18)16-10-8(11(13,14)15)4-3-5-9(10)12/h3-5,7,16H,6H2,1-2H3
InChIKeyAYTIERYFJVUVTQ-UHFFFAOYSA-N
XLogP3.20
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline?
The IUPAC name of 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline (CID 64631132) is 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline?
The canonical SMILES for 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline is CC(CS(C)(=O)=O)Nc1c(Cl)cccc1C(F)(F)F.
What is the InChIKey of 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline?
The InChIKey is AYTIERYFJVUVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClF3NO2S/c1-7(6-19(2,17)18)16-10-8(11(13,14)15)4-3-5-9(10)12/h3-5,7,16H,6H2,1-2H3.
What are the key properties of 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline?
2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline has a molecular weight of 315.74 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonylpropan-2-yl)-6-(trifluoromethyl)aniline is sourced from PubChem (CID 64631132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).