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

C13H16BrFN2O — CID 84599911

IUPAC2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
SMILESCCNC(=O)CN1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C13H16BrFN2O/c1-2-16-13(18)8-17-6-5-9-10(7-17)12(15)4-3-11(9)14/h3-4H,2,5-8H2,1H3,(H,16,18)
InChIKeyRKJGGSTVBJJAEN-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.08
Rot. Bonds3

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

2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide (PubChem CID 84599911) has the molecular formula C13H16BrFN2O and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide.

Molecular Properties

Compound Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
PubChem CID84599911
Molecular FormulaC13H16BrFN2O
Molecular Weight315.19 g/mol
Exact Mass314.04
IUPAC Name2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide
SMILESCCNC(=O)CN1CCc2c(Br)ccc(F)c2C1
InChIInChI=1S/C13H16BrFN2O/c1-2-16-13(18)8-17-6-5-9-10(7-17)12(15)4-3-11(9)14/h3-4H,2,5-8H2,1H3,(H,16,18)
InChIKeyRKJGGSTVBJJAEN-UHFFFAOYSA-N
XLogP2.08
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.08
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)-N-ethylacetamide?
The IUPAC name of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide (CID 84599911) is 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide.
What is the SMILES notation for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide?
The canonical SMILES for 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide is CCNC(=O)CN1CCc2c(Br)ccc(F)c2C1.
What is the InChIKey of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide?
The InChIKey is RKJGGSTVBJJAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFN2O/c1-2-16-13(18)8-17-6-5-9-10(7-17)12(15)4-3-11(9)14/h3-4H,2,5-8H2,1H3,(H,16,18).
What are the key properties of 2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide?
2-(5-bromo-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-N-ethylacetamide has a molecular weight of 315.19 g/mol, XLogP of 2.08, 3 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)-N-ethylacetamide is sourced from PubChem (CID 84599911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).