6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

C11H11F2NO2 — CID 169092772

IUPAC6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESCCc1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C11H11F2NO2/c1-2-6-3-4-7-8(5-6)11(12,13)10(16)14-9(7)15/h3-5,10,16H,2H2,1H3,(H,14,15)
InChIKeyCVKAUAZHFCCGKN-UHFFFAOYSA-N
MW227.21 g/mol
LogP1.40
Rot. Bonds1

About 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one

6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (PubChem CID 169092772) has the molecular formula C11H11F2NO2 and a molecular weight of 227.21 g/mol. Its IUPAC name is 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
PubChem CID169092772
Molecular FormulaC11H11F2NO2
Molecular Weight227.21 g/mol
Exact Mass227.08
IUPAC Name6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one
SMILESCCc1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C11H11F2NO2/c1-2-6-3-4-7-8(5-6)11(12,13)10(16)14-9(7)15/h3-5,10,16H,2H2,1H3,(H,14,15)
InChIKeyCVKAUAZHFCCGKN-UHFFFAOYSA-N
XLogP1.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.21
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one (CID 169092772) is 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is CCc1ccc2c(c1)C(F)(F)C(O)NC2=O.
What is the InChIKey of 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
The InChIKey is CVKAUAZHFCCGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO2/c1-2-6-3-4-7-8(5-6)11(12,13)10(16)14-9(7)15/h3-5,10,16H,2H2,1H3,(H,14,15).
What are the key properties of 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one?
6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one has a molecular weight of 227.21 g/mol, XLogP of 1.40, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-4,4-difluoro-3-hydroxy-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).