2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone

C9H8F3NOS — CID 170860575

IUPAC2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESNCC(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-6(8)7(14)5-13/h1-4H,5,13H2
InChIKeyRGGABKGYOOLWPL-UHFFFAOYSA-N
MW235.23 g/mol
LogP2.44
Rot. Bonds3

About 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone

2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone (PubChem CID 170860575) has the molecular formula C9H8F3NOS and a molecular weight of 235.23 g/mol. Its IUPAC name is 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
PubChem CID170860575
Molecular FormulaC9H8F3NOS
Molecular Weight235.23 g/mol
Exact Mass235.03
IUPAC Name2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone
SMILESNCC(=O)c1ccccc1SC(F)(F)F
InChIInChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-6(8)7(14)5-13/h1-4H,5,13H2
InChIKeyRGGABKGYOOLWPL-UHFFFAOYSA-N
XLogP2.44
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.23
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone?
The IUPAC name of 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone (CID 170860575) is 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone.
What is the SMILES notation for 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone?
The canonical SMILES for 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone is NCC(=O)c1ccccc1SC(F)(F)F.
What is the InChIKey of 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone?
The InChIKey is RGGABKGYOOLWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NOS/c10-9(11,12)15-8-4-2-1-3-6(8)7(14)5-13/h1-4H,5,13H2.
What are the key properties of 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone?
2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone has a molecular weight of 235.23 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[2-(trifluoromethylsulfanyl)phenyl]ethanone is sourced from PubChem (CID 170860575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).