1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

C11H8BrF4NO — CID 118396086

IUPAC1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(F)ccc(Br)c2C1)C(F)(F)F
InChIInChI=1S/C11H8BrF4NO/c12-8-1-2-9(13)6-3-4-17(5-7(6)8)10(18)11(14,15)16/h1-2H,3-5H2
InChIKeyQKVGLGKVJXLSDM-UHFFFAOYSA-N
MW326.09 g/mol
LogP3.04
Rot. Bonds

About 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone

1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 118396086) has the molecular formula C11H8BrF4NO and a molecular weight of 326.09 g/mol. Its IUPAC name is 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID118396086
Molecular FormulaC11H8BrF4NO
Molecular Weight326.09 g/mol
Exact Mass324.97
IUPAC Name1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCc2c(F)ccc(Br)c2C1)C(F)(F)F
InChIInChI=1S/C11H8BrF4NO/c12-8-1-2-9(13)6-3-4-17(5-7(6)8)10(18)11(14,15)16/h1-2H,3-5H2
InChIKeyQKVGLGKVJXLSDM-UHFFFAOYSA-N
XLogP3.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.09
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone with MolForge

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Related Compounds

2-(Trifluoroacetyl)-1,2,3,4-tetrahydroisoquinoline
CID 615216
US10662159, Example 17
CID 138619080
US10662159, Example 16
CID 138619155
US10662159, Example 4
CID 138619167
US10662159, Example 18
CID 138619191
US10662159, Example 5
CID 138619212
1-(7-Bromo-1,2,3,4-tetrahydroisoquinolin-2-yl)ethan-1-one
CID 16750376
Tert-butyl 5-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 139026746
Tert-butyl 5-bromo-8-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 154877047
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 84599910
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
CID 84599911
2,2,2-Trifluoro-1-(4-methylidene-1,3-dihydroisoquinolin-2-yl)ethanone
CID 56964848

Frequently Asked Questions

What is the IUPAC name of 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 118396086) is 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is O=C(N1CCc2c(F)ccc(Br)c2C1)C(F)(F)F.
What is the InChIKey of 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is QKVGLGKVJXLSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF4NO/c12-8-1-2-9(13)6-3-4-17(5-7(6)8)10(18)11(14,15)16/h1-2H,3-5H2.
What are the key properties of 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 326.09 g/mol, XLogP of 3.04, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-bromo-5-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 118396086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).