4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione

C14H14F3NO2 — CID 135033069

IUPAC4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCCC1(C)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO2/c1-4-13(2)10-7-8(14(15,16)17)5-6-9(10)11(19)18(3)12(13)20/h5-7H,4H2,1-3H3
InChIKeyYBHNFKJMGULDIL-UHFFFAOYSA-N
MW285.26 g/mol
LogP2.99
Rot. Bonds1

About 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione

4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione (PubChem CID 135033069) has the molecular formula C14H14F3NO2 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione.

Molecular Properties

Compound Name4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
PubChem CID135033069
Molecular FormulaC14H14F3NO2
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione
SMILESCCC1(C)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C14H14F3NO2/c1-4-13(2)10-7-8(14(15,16)17)5-6-9(10)11(19)18(3)12(13)20/h5-7H,4H2,1-3H3
InChIKeyYBHNFKJMGULDIL-UHFFFAOYSA-N
XLogP2.99
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 52.99
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

3,4-dihydro-5-methyl-1(2H)-isoquinolinone
CID 148140
2-methylisoquinoline-1,3,4(2H)-trione
CID 1714901
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
1-[[3,4-Dihydro-4-oxo-3,3-dimethyl-7-(trifluoromethyl)naphthalen]-1-yl]pyridin-2(1H)-one
CID 14957725
3-fluoro-N,N-dimethyl-4-[1-oxo-2-(2-pyrrolidin-1-ylethyl)-3,4-dihydroisoquinolin-6-yl]benzamide
CID 25217299
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
2-(2,2-dimethylpropanoyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-6-carboxamide
CID 49855444

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The IUPAC name of 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione (CID 135033069) is 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione.
What is the SMILES notation for 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The canonical SMILES for 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione is CCC1(C)C(=O)N(C)C(=O)c2ccc(C(F)(F)F)cc21.
What is the InChIKey of 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
The InChIKey is YBHNFKJMGULDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3NO2/c1-4-13(2)10-7-8(14(15,16)17)5-6-9(10)11(19)18(3)12(13)20/h5-7H,4H2,1-3H3.
What are the key properties of 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione?
4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione has a molecular weight of 285.26 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2,4-dimethyl-6-(trifluoromethyl)isoquinoline-1,3-dione is sourced from PubChem (CID 135033069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).