3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

C24H26F3NO2 — CID 78429564

IUPAC3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H26F3NO2/c1-22(2)9-15-20(17(29)11-22)19(13-5-7-14(8-6-13)24(25,26)27)21-16(28-15)10-23(3,4)12-18(21)30/h5-8,19-20H,9-12H2,1-4H3
InChIKeyVYKAJNPLNJOEPY-UHFFFAOYSA-N
MW417.47 g/mol
LogP5.89
Rot. Bonds1

About 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione

3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (PubChem CID 78429564) has the molecular formula C24H26F3NO2 and a molecular weight of 417.47 g/mol. Its IUPAC name is 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
PubChem CID78429564
Molecular FormulaC24H26F3NO2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
SMILESCC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(C(F)(F)F)cc2)C1
InChIInChI=1S/C24H26F3NO2/c1-22(2)9-15-20(17(29)11-22)19(13-5-7-14(8-6-13)24(25,26)27)21-16(28-15)10-23(3,4)12-18(21)30/h5-8,19-20H,9-12H2,1-4H3
InChIKeyVYKAJNPLNJOEPY-UHFFFAOYSA-N
XLogP5.89
TPSA46.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.47
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,3,6,6-tetramethyl-9-[2-(trifluoromethyl)phenyl]-3,4,6,7,9,10-hexahydroacridine-1,8(2H,5H)-dione
CID 1078505
9-(3-Fluoro-4-methylphenyl)-3,3,6,6-tetramethyl-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 134947037
3-(1,8-Dioxo-2,3,4,5,6,7,8a,9-octahydroacridin-9-yl)benzonitrile
CID 53933047
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 1033903
3,3,6,6-Tetramethyl-9-(3-(trifluoromethyl)phenyl)-3,4,6,7,9,10-hexahydroacridine-1,8(2h,5h)-dione
CID 1147848
3,6-Dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 66561722
9-[2-Fluoro-4-(trifluoromethyl)phenyl]-3,6-dimethyl-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 76323132
4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78429684
Methyl 4-(2,6-difluorophenyl)-2,7,7-trimethyl-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 78429834
4-(3-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78431387
2,7,7-Trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 78433831
8,8-dimethyl-5-[4-(trifluoromethyl)phenyl]-5,5a,7,9-tetrahydro-1H-pyrimido[4,5-b]quinoline-2,4,6-trione
CID 132454336

Frequently Asked Questions

What is the IUPAC name of 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The IUPAC name of 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione (CID 78429564) is 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione.
What is the SMILES notation for 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The canonical SMILES for 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is CC1(C)CC(=O)C2C(=NC3=C(C(=O)CC(C)(C)C3)C2c2ccc(C(F)(F)F)cc2)C1.
What is the InChIKey of 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
The InChIKey is VYKAJNPLNJOEPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3NO2/c1-22(2)9-15-20(17(29)11-22)19(13-5-7-14(8-6-13)24(25,26)27)21-16(28-15)10-23(3,4)12-18(21)30/h5-8,19-20H,9-12H2,1-4H3.
What are the key properties of 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione?
3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione has a molecular weight of 417.47 g/mol, XLogP of 5.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6,6-tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione is sourced from PubChem (CID 78429564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).