4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione

C15H17F2NO2 — CID 175686992

IUPAC4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C(C)(CC(C)(F)F)C(=O)N(C)C2=O
InChIInChI=1S/C15H17F2NO2/c1-9-5-6-10-11(7-9)14(2,8-15(3,16)17)13(20)18(4)12(10)19/h5-7H,8H2,1-4H3
InChIKeySTJKFZLPGJGTRF-UHFFFAOYSA-N
MW281.30 g/mol
LogP2.91
Rot. Bonds2

About 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione

4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione (PubChem CID 175686992) has the molecular formula C15H17F2NO2 and a molecular weight of 281.30 g/mol. Its IUPAC name is 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione.

Molecular Properties

Compound Name4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione
PubChem CID175686992
Molecular FormulaC15H17F2NO2
Molecular Weight281.30 g/mol
Exact Mass281.12
IUPAC Name4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione
SMILESCc1ccc2c(c1)C(C)(CC(C)(F)F)C(=O)N(C)C2=O
InChIInChI=1S/C15H17F2NO2/c1-9-5-6-10-11(7-9)14(2,8-15(3,16)17)13(20)18(4)12(10)19/h5-7H,8H2,1-4H3
InChIKeySTJKFZLPGJGTRF-UHFFFAOYSA-N
XLogP2.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-Dimethylamino-propyl)-benzo[de]isoquinoline-1,3-dione
CID 2834616
2-(2-Phenylethyl)-1,3(2H,4H)-isoquinolinedione
CID 713096
1-(3,4-Dimethylbenzoyl)-4-methylpiperidine
CID 789001
2-Methyl-1,2,3,4-tetrahydroisoquinoline-1,3-dione
CID 349436
7-Methyl-1,2,3,4-tetrahydroisoquinolin-1-one
CID 15507355
(13aS)-11-(trifluoromethyl)-5,6,13,13a-tetrahydroisoquinolino[2,1-b]isoquinolin-8-one
CID 168281237
15-[2-(Dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),8,10,12-pentaene-14,16-dione
CID 10358765
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25217299
6-(3,5-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217518
6-(2,4-Difluorophenyl)-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one
CID 25217519
2-(2-Pyrrolidin-1-ylethyl)-6-[3-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217762
2-(2-Pyrrolidin-1-ylethyl)-6-[4-(trifluoromethyl)phenyl]-3,4-dihydroisoquinolin-1-one
CID 25217764

Frequently Asked Questions

What is the IUPAC name of 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione?
The IUPAC name of 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione (CID 175686992) is 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione.
What is the SMILES notation for 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione?
The canonical SMILES for 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione is Cc1ccc2c(c1)C(C)(CC(C)(F)F)C(=O)N(C)C2=O.
What is the InChIKey of 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione?
The InChIKey is STJKFZLPGJGTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F2NO2/c1-9-5-6-10-11(7-9)14(2,8-15(3,16)17)13(20)18(4)12(10)19/h5-7H,8H2,1-4H3.
What are the key properties of 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione?
4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione has a molecular weight of 281.30 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,2-difluoropropyl)-2,4,6-trimethylisoquinoline-1,3-dione is sourced from PubChem (CID 175686992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).