2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C12H12F3NOS — CID 146908381

IUPAC2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCSc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12F3NOS/c1-18-10-3-2-8-4-5-16(7-9(8)6-10)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyAAUYJJSDRAIRQI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.86
Rot. Bonds1

About 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 146908381) has the molecular formula C12H12F3NOS and a molecular weight of 275.30 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID146908381
Molecular FormulaC12H12F3NOS
Molecular Weight275.30 g/mol
Exact Mass275.06
IUPAC Name2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCSc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2
InChIInChI=1S/C12H12F3NOS/c1-18-10-3-2-8-4-5-16(7-9(8)6-10)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3
InChIKeyAAUYJJSDRAIRQI-UHFFFAOYSA-N
XLogP2.86
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 ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 146908381) is 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CSc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2.
What is the InChIKey of 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is AAUYJJSDRAIRQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NOS/c1-18-10-3-2-8-4-5-16(7-9(8)6-10)11(17)12(13,14)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 275.30 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-(7-methylsulfanyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 146908381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).