4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one

C12H13F2NO2 — CID 169092771

IUPAC4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C12H13F2NO2/c1-6(2)7-3-4-8-9(5-7)12(13,14)11(17)15-10(8)16/h3-6,11,17H,1-2H3,(H,15,16)
InChIKeyGOAZMVNDDMFIRC-UHFFFAOYSA-N
MW241.24 g/mol
LogP1.96
Rot. Bonds1

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

4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one (PubChem CID 169092771) has the molecular formula C12H13F2NO2 and a molecular weight of 241.24 g/mol. Its IUPAC name is 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one
PubChem CID169092771
Molecular FormulaC12H13F2NO2
Molecular Weight241.24 g/mol
Exact Mass241.09
IUPAC Name4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one
SMILESCC(C)c1ccc2c(c1)C(F)(F)C(O)NC2=O
InChIInChI=1S/C12H13F2NO2/c1-6(2)7-3-4-8-9(5-7)12(13,14)11(17)15-10(8)16/h3-6,11,17H,1-2H3,(H,15,16)
InChIKeyGOAZMVNDDMFIRC-UHFFFAOYSA-N
XLogP1.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The IUPAC name of 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one (CID 169092771) is 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one.
What is the SMILES notation for 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The canonical SMILES for 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one is CC(C)c1ccc2c(c1)C(F)(F)C(O)NC2=O.
What is the InChIKey of 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one?
The InChIKey is GOAZMVNDDMFIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2NO2/c1-6(2)7-3-4-8-9(5-7)12(13,14)11(17)15-10(8)16/h3-6,11,17H,1-2H3,(H,15,16).
What are the key properties of 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one?
4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one has a molecular weight of 241.24 g/mol, XLogP of 1.96, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-difluoro-3-hydroxy-6-propan-2-yl-2,3-dihydroisoquinolin-1-one is sourced from PubChem (CID 169092771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).