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

C12H11BrF3NO — CID 91355343

IUPAC1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1Cc2ccc(Br)cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c1-7-4-8-2-3-10(13)5-9(8)6-17(7)11(18)12(14,15)16/h2-3,5,7H,4,6H2,1H3
InChIKeyPKBAUZOQHUCAEK-UHFFFAOYSA-N
MW322.12 g/mol
LogP3.28
Rot. Bonds

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

1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (PubChem CID 91355343) has the molecular formula C12H11BrF3NO and a molecular weight of 322.12 g/mol. Its IUPAC name is 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
PubChem CID91355343
Molecular FormulaC12H11BrF3NO
Molecular Weight322.12 g/mol
Exact Mass321.00
IUPAC Name1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone
SMILESCC1Cc2ccc(Br)cc2CN1C(=O)C(F)(F)F
InChIInChI=1S/C12H11BrF3NO/c1-7-4-8-2-3-10(13)5-9(8)6-17(7)11(18)12(14,15)16/h2-3,5,7H,4,6H2,1H3
InChIKeyPKBAUZOQHUCAEK-UHFFFAOYSA-N
XLogP3.28
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.12
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone (CID 91355343) is 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is CC1Cc2ccc(Br)cc2CN1C(=O)C(F)(F)F.
What is the InChIKey of 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is PKBAUZOQHUCAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrF3NO/c1-7-4-8-2-3-10(13)5-9(8)6-17(7)11(18)12(14,15)16/h2-3,5,7H,4,6H2,1H3.
What are the key properties of 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone?
1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 322.12 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bromo-3-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 91355343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).