6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

C9H9F2NO — CID 123314634

IUPAC6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC(F)=CC(F)=C12
InChIInChI=1S/C9H9F2NO/c10-6-3-5-1-2-12-9(13)8(5)7(11)4-6/h4-5H,1-3H2,(H,12,13)
InChIKeyWXHVLQIQFMPBBS-UHFFFAOYSA-N
MW185.17 g/mol
LogP1.60
Rot. Bonds

About 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one

6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (PubChem CID 123314634) has the molecular formula C9H9F2NO and a molecular weight of 185.17 g/mol. Its IUPAC name is 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.

Molecular Properties

Compound Name6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
PubChem CID123314634
Molecular FormulaC9H9F2NO
Molecular Weight185.17 g/mol
Exact Mass185.07
IUPAC Name6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one
SMILESO=C1NCCC2CC(F)=CC(F)=C12
InChIInChI=1S/C9H9F2NO/c10-6-3-5-1-2-12-9(13)8(5)7(11)4-6/h4-5H,1-3H2,(H,12,13)
InChIKeyWXHVLQIQFMPBBS-UHFFFAOYSA-N
XLogP1.60
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The IUPAC name of 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one (CID 123314634) is 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one.
What is the SMILES notation for 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The canonical SMILES for 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is O=C1NCCC2CC(F)=CC(F)=C12.
What is the InChIKey of 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
The InChIKey is WXHVLQIQFMPBBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2NO/c10-6-3-5-1-2-12-9(13)8(5)7(11)4-6/h4-5H,1-3H2,(H,12,13).
What are the key properties of 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one?
6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one has a molecular weight of 185.17 g/mol, XLogP of 1.60, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6,8-difluoro-3,4,4a,5-tetrahydro-2H-isoquinolin-1-one is sourced from PubChem (CID 123314634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).