1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H8BrClF3NO — CID 162377449

IUPAC1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Br)c(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c12-8-2-1-6-3-4-17(5-7(6)9(8)13)10(18)11(14,15)16/h1-2H,3-5H2
InChIKeyXMQMYRQKHHREKS-UHFFFAOYSA-N
MW342.54 g/mol
LogP3.55
Rot. Bonds

About 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 162377449) has the molecular formula C11H8BrClF3NO and a molecular weight of 342.54 g/mol. Its IUPAC name is 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID162377449
Molecular FormulaC11H8BrClF3NO
Molecular Weight342.54 g/mol
Exact Mass340.94
IUPAC Name1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2ccc(Br)c(Cl)c2C1)C(F)(F)F
InChIInChI=1S/C11H8BrClF3NO/c12-8-2-1-6-3-4-17(5-7(6)9(8)13)10(18)11(14,15)16/h1-2H,3-5H2
InChIKeyXMQMYRQKHHREKS-UHFFFAOYSA-N
XLogP3.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.54
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(7-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 10968831
1-(5-Chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2,2,2-trifluoroethanone
CID 53415728
1-(5-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 18414274
1-(6-bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 23155411
1-(8-Bromo-3,4-dihydroisoquinolin-2(1H)-yl)-2,2,2-trifluoroethanone
CID 59463166
1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 91355343
1-(8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 118409224
1-(7-bromo-5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 130119745
1-(6-bromo-7-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 132168612
1-(7-bromo-4-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 135263825
1-(5-bromo-7-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoro-ethanone
CID 151058863
1-(6-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
CID 156069349

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 162377449) is 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2ccc(Br)c(Cl)c2C1)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is XMQMYRQKHHREKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO/c12-8-2-1-6-3-4-17(5-7(6)9(8)13)10(18)11(14,15)16/h1-2H,3-5H2.
What are the key properties of 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 342.54 g/mol, XLogP of 3.55, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-8-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 162377449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).