3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

C22H22F3NO2 — CID 66561722

IUPAC3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCC1CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-11-7-15-20(17(27)9-11)19(13-3-5-14(6-4-13)22(23,24)25)21-16(26-15)8-12(2)10-18(21)28/h3-6,11-12,19,26H,7-10H2,1-2H3
InChIKeyAUASGMUVCMNFTK-UHFFFAOYSA-N
MW389.42 g/mol
LogP4.90
Rot. Bonds1

About 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione

3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (PubChem CID 66561722) has the molecular formula C22H22F3NO2 and a molecular weight of 389.42 g/mol. Its IUPAC name is 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.

Molecular Properties

Compound Name3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
PubChem CID66561722
Molecular FormulaC22H22F3NO2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
SMILESCC1CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)C1)C2c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H22F3NO2/c1-11-7-15-20(17(27)9-11)19(13-3-5-14(6-4-13)22(23,24)25)21-16(26-15)8-12(2)10-18(21)28/h3-6,11-12,19,26H,7-10H2,1-2H3
InChIKeyAUASGMUVCMNFTK-UHFFFAOYSA-N
XLogP4.90
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The IUPAC name of 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione (CID 66561722) is 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione.
What is the SMILES notation for 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The canonical SMILES for 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is CC1CC(=O)C2=C(C1)NC1=C(C(=O)CC(C)C1)C2c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
The InChIKey is AUASGMUVCMNFTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO2/c1-11-7-15-20(17(27)9-11)19(13-3-5-14(6-4-13)22(23,24)25)21-16(26-15)8-12(2)10-18(21)28/h3-6,11-12,19,26H,7-10H2,1-2H3.
What are the key properties of 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione?
3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione has a molecular weight of 389.42 g/mol, XLogP of 4.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dimethyl-9-[4-(trifluoromethyl)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione is sourced from PubChem (CID 66561722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).