1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C11H11F2NO — CID 97007337

IUPAC1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C11H11F2NO/c1-7(15)14-5-4-8-9(6-14)11(13)3-2-10(8)12/h2-3H,4-6H2,1H3
InChIKeyADJTUJMXNXYPAQ-UHFFFAOYSA-N
MW211.21 g/mol
LogP1.87
Rot. Bonds

About 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone

1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 97007337) has the molecular formula C11H11F2NO and a molecular weight of 211.21 g/mol. Its IUPAC name is 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID97007337
Molecular FormulaC11H11F2NO
Molecular Weight211.21 g/mol
Exact Mass211.08
IUPAC Name1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCC(=O)N1CCc2c(F)ccc(F)c2C1
InChIInChI=1S/C11H11F2NO/c1-7(15)14-5-4-8-9(6-14)11(13)3-2-10(8)12/h2-3H,4-6H2,1H3
InChIKeyADJTUJMXNXYPAQ-UHFFFAOYSA-N
XLogP1.87
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.21
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone 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-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 97007337) is 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is CC(=O)N1CCc2c(F)ccc(F)c2C1.
What is the InChIKey of 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is ADJTUJMXNXYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO/c1-7(15)14-5-4-8-9(6-14)11(13)3-2-10(8)12/h2-3H,4-6H2,1H3.
What are the key properties of 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 211.21 g/mol, XLogP of 1.87, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 97007337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).