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

C12H12F3NO — CID 10705377

IUPAC1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C12H12F3NO/c1-8(17)16-5-4-9-2-3-11(12(13,14)15)6-10(9)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyKPHDBLUELDEDJS-UHFFFAOYSA-N
MW243.23 g/mol
LogP2.61
Rot. Bonds

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

1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 10705377) has the molecular formula C12H12F3NO and a molecular weight of 243.23 g/mol. Its IUPAC name is 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID10705377
Molecular FormulaC12H12F3NO
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Name1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCC(=O)N1CCc2ccc(C(F)(F)F)cc2C1
InChIInChI=1S/C12H12F3NO/c1-8(17)16-5-4-9-2-3-11(12(13,14)15)6-10(9)7-16/h2-3,6H,4-5,7H2,1H3
InChIKeyKPHDBLUELDEDJS-UHFFFAOYSA-N
XLogP2.61
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 10705377) is 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is CC(=O)N1CCc2ccc(C(F)(F)F)cc2C1.
What is the InChIKey of 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is KPHDBLUELDEDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO/c1-8(17)16-5-4-9-2-3-11(12(13,14)15)6-10(9)7-16/h2-3,6H,4-5,7H2,1H3.
What are the key properties of 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 243.23 g/mol, XLogP of 2.61, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 10705377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).