2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one

C16H13F2NO — CID 167494495

IUPAC2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2c(F)cc(F)cc21
InChIInChI=1S/C16H13F2NO/c17-12-6-13-14(15(18)7-12)9-19(10-16(13)20)8-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyJJVLUJVIDPAAGV-UHFFFAOYSA-N
MW273.28 g/mol
LogP3.16
Rot. Bonds2

About 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one

2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one (PubChem CID 167494495) has the molecular formula C16H13F2NO and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one.

Molecular Properties

Compound Name2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one
PubChem CID167494495
Molecular FormulaC16H13F2NO
Molecular Weight273.28 g/mol
Exact Mass273.10
IUPAC Name2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one
SMILESO=C1CN(Cc2ccccc2)Cc2c(F)cc(F)cc21
InChIInChI=1S/C16H13F2NO/c17-12-6-13-14(15(18)7-12)9-19(10-16(13)20)8-11-4-2-1-3-5-11/h1-7H,8-10H2
InChIKeyJJVLUJVIDPAAGV-UHFFFAOYSA-N
XLogP3.16
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 13272466
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2-benzyl-5-fluoro-1,3-dihydroisoindole;hydrochloride
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CID 15321506
1-benzyl-4-[(3-fluorophenyl)methyl]piperazine
CID 764596
1-benzyl-4-(2,4-difluorophenyl)piperazine
CID 110454865
N-[(1-benzylpiperidin-4-ylidene)amino]-2,4-difluoroaniline
CID 9058427
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CID 53358998
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Frequently Asked Questions

What is the IUPAC name of 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one?
The IUPAC name of 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one (CID 167494495) is 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one.
What is the SMILES notation for 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one?
The canonical SMILES for 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one is O=C1CN(Cc2ccccc2)Cc2c(F)cc(F)cc21.
What is the InChIKey of 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one?
The InChIKey is JJVLUJVIDPAAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F2NO/c17-12-6-13-14(15(18)7-12)9-19(10-16(13)20)8-11-4-2-1-3-5-11/h1-7H,8-10H2.
What are the key properties of 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one?
2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one has a molecular weight of 273.28 g/mol, XLogP of 3.16, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-6,8-difluoro-1,3-dihydroisoquinolin-4-one is sourced from PubChem (CID 167494495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).