1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C12H12F3NOS — CID 23336573

IUPAC1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(SC(F)(F)F)cc2C1
InChIInChI=1S/C12H12F3NOS/c1-8(17)16-5-4-9-2-3-11(6-10(9)7-16)18-12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyZZJAXUDHZSUNAF-UHFFFAOYSA-N
MW275.30 g/mol
LogP3.20
Rot. Bonds1

About 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 23336573) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID23336573
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(SC(F)(F)F)cc2C1
InChIInChI=1S/C12H12F3NOS/c1-8(17)16-5-4-9-2-3-11(6-10(9)7-16)18-12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyZZJAXUDHZSUNAF-UHFFFAOYSA-N
XLogP3.20
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 23336573) is 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(SC(F)(F)F)cc2C1.
What is the InChIKey of 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is ZZJAXUDHZSUNAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-8(17)16-5-4-9-2-3-11(6-10(9)7-16)18-12(13,14)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 275.30 g/mol, XLogP of 3.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethylsulfanyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 23336573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).