3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline

C9H9ClF3NS — CID 142929179

IUPAC3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline
SMILESCN(C)c1ccc(SC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3NS/c1-14(2)6-3-4-8(7(10)5-6)15-9(11,12)13/h3-5H,1-2H3
InChIKeyAAGFPYPFSBAWMW-UHFFFAOYSA-N
MW255.69 g/mol
LogP4.02
Rot. Bonds2

About 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline

3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline (PubChem CID 142929179) has the molecular formula C9H9ClF3NS and a molecular weight of 255.69 g/mol. Its IUPAC name is 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline.

Molecular Properties

Compound Name3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline
PubChem CID142929179
Molecular FormulaC9H9ClF3NS
Molecular Weight255.69 g/mol
Exact Mass255.01
IUPAC Name3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline
SMILESCN(C)c1ccc(SC(F)(F)F)c(Cl)c1
InChIInChI=1S/C9H9ClF3NS/c1-14(2)6-3-4-8(7(10)5-6)15-9(11,12)13/h3-5H,1-2H3
InChIKeyAAGFPYPFSBAWMW-UHFFFAOYSA-N
XLogP4.02
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.69
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The IUPAC name of 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline (CID 142929179) is 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline.
What is the SMILES notation for 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The canonical SMILES for 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline is CN(C)c1ccc(SC(F)(F)F)c(Cl)c1.
What is the InChIKey of 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline?
The InChIKey is AAGFPYPFSBAWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClF3NS/c1-14(2)6-3-4-8(7(10)5-6)15-9(11,12)13/h3-5H,1-2H3.
What are the key properties of 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline?
3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline has a molecular weight of 255.69 g/mol, XLogP of 4.02, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N,N-dimethyl-4-(trifluoromethylsulfanyl)aniline is sourced from PubChem (CID 142929179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).