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

C11H12BrFN2O — CID 84599910

IUPAC2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESNC(=O)CN1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C11H12BrFN2O/c12-9-1-2-10(13)8-5-15(6-11(14)16)4-3-7(8)9/h1-2H,3-6H2,(H2,14,16)
InChIKeyNPUCJPHSLAJBGL-UHFFFAOYSA-N
MW287.13 g/mol
LogP1.43
Rot. Bonds2

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

2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (PubChem CID 84599910) has the molecular formula C11H12BrFN2O and a molecular weight of 287.13 g/mol. Its IUPAC name is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.

Molecular Properties

Compound Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
PubChem CID84599910
Molecular FormulaC11H12BrFN2O
Molecular Weight287.13 g/mol
Exact Mass286.01
IUPAC Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide
SMILESNC(=O)CN1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C11H12BrFN2O/c12-9-1-2-10(13)8-5-15(6-11(14)16)4-3-7(8)9/h1-2H,3-6H2,(H2,14,16)
InChIKeyNPUCJPHSLAJBGL-UHFFFAOYSA-N
XLogP1.43
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.13
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The IUPAC name of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide (CID 84599910) is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide.
What is the SMILES notation for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The canonical SMILES for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is NC(=O)CN1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
The InChIKey is NPUCJPHSLAJBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN2O/c12-9-1-2-10(13)8-5-15(6-11(14)16)4-3-7(8)9/h1-2H,3-6H2,(H2,14,16).
What are the key properties of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide?
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide has a molecular weight of 287.13 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)acetamide is sourced from PubChem (CID 84599910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).