4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline

C8H7ClF3NS — CID 170898433

IUPAC4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline
SMILESCNc1ccc(Cl)cc1SC(F)(F)F
InChIInChI=1S/C8H7ClF3NS/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3
InChIKeyOLKLXIVEGCGIND-UHFFFAOYSA-N
MW241.67 g/mol
LogP3.99
Rot. Bonds2

About 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline

4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline (PubChem CID 170898433) has the molecular formula C8H7ClF3NS and a molecular weight of 241.67 g/mol. Its IUPAC name is 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline
PubChem CID170898433
Molecular FormulaC8H7ClF3NS
Molecular Weight241.67 g/mol
Exact Mass240.99
IUPAC Name4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline
SMILESCNc1ccc(Cl)cc1SC(F)(F)F
InChIInChI=1S/C8H7ClF3NS/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3
InChIKeyOLKLXIVEGCGIND-UHFFFAOYSA-N
XLogP3.99
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.67
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline (CID 170898433) is 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline is CNc1ccc(Cl)cc1SC(F)(F)F.
What is the InChIKey of 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline?
The InChIKey is OLKLXIVEGCGIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClF3NS/c1-13-6-3-2-5(9)4-7(6)14-8(10,11)12/h2-4,13H,1H3.
What are the key properties of 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline?
4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline has a molecular weight of 241.67 g/mol, XLogP of 3.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-methyl-2-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 170898433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).