2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C12H9F6NO — CID 18414341

IUPAC2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2c(cccc2C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c13-11(14,15)9-3-1-2-7-6-19(5-4-8(7)9)10(20)12(16,17)18/h1-3H,4-6H2
InChIKeyQSUYNRUIBVETBC-UHFFFAOYSA-N
MW297.20 g/mol
LogP3.15
Rot. Bonds

About 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 18414341) has the molecular formula C12H9F6NO and a molecular weight of 297.20 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID18414341
Molecular FormulaC12H9F6NO
Molecular Weight297.20 g/mol
Exact Mass297.06
IUPAC Name2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESO=C(N1CCc2c(cccc2C(F)(F)F)C1)C(F)(F)F
InChIInChI=1S/C12H9F6NO/c13-11(14,15)9-3-1-2-7-6-19(5-4-8(7)9)10(20)12(16,17)18/h1-3H,4-6H2
InChIKeyQSUYNRUIBVETBC-UHFFFAOYSA-N
XLogP3.15
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 18414341) is 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(N1CCc2c(cccc2C(F)(F)F)C1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is QSUYNRUIBVETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F6NO/c13-11(14,15)9-3-1-2-7-6-19(5-4-8(7)9)10(20)12(16,17)18/h1-3H,4-6H2.
What are the key properties of 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 297.20 g/mol, XLogP of 3.15, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 18414341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).