4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile

C21H19F3N2O — CID 54176122

IUPAC4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N=C3CCCCC32)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)15-10-12(8-9-13(15)11-25)19-14-4-1-2-5-16(14)26-17-6-3-7-18(27)20(17)19/h8-10,14,19H,1-7H2
InChIKeyOYMKBPXUGUKJMT-UHFFFAOYSA-N
MW372.39 g/mol
LogP5.31
Rot. Bonds1

About 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile

4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile (PubChem CID 54176122) has the molecular formula C21H19F3N2O and a molecular weight of 372.39 g/mol. Its IUPAC name is 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile.

Molecular Properties

Compound Name4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile
PubChem CID54176122
Molecular FormulaC21H19F3N2O
Molecular Weight372.39 g/mol
Exact Mass372.14
IUPAC Name4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile
SMILESN#Cc1ccc(C2C3=C(CCCC3=O)N=C3CCCCC32)cc1C(F)(F)F
InChIInChI=1S/C21H19F3N2O/c22-21(23,24)15-10-12(8-9-13(15)11-25)19-14-4-1-2-5-16(14)26-17-6-3-7-18(27)20(17)19/h8-10,14,19H,1-7H2
InChIKeyOYMKBPXUGUKJMT-UHFFFAOYSA-N
XLogP5.31
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.39
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile with MolForge

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Related Compounds

4-(1,8-Dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-(trifluoromethyl)benzonitrile
CID 44324712
3-(1,8-Dioxo-2,3,4,5,6,7,8a,9-octahydroacridin-9-yl)benzonitrile
CID 53933047
2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 74686932
4-(2-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 74686978
3,3,6,6-Tetramethyl-9-[4-(trifluoromethyl)phenyl]-2,4,5,7,8a,9-hexahydroacridine-1,8-dione
CID 78429564
4-(4-fluorophenyl)-2-methyl-5-oxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78429684
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
4-(3-fluorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
CID 78470745
4-(8-oxo-2,3,4,5,6,7,9,10-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile
CID 19958940
5-(2,3,4,5,6,7,8,9-octahydro-3,3,6,6-tetramethyl-1,8-dioxo-1H-acridin-9-yl)-2-fluorobenzonitrile
CID 22117829
3-[(4R)-5-oxo-2-(trifluoromethyl)-4a,6,7,8-tetrahydro-4H-quinolin-4-yl]benzonitrile
CID 53701862

Frequently Asked Questions

What is the IUPAC name of 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile?
The IUPAC name of 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile (CID 54176122) is 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile.
What is the SMILES notation for 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile?
The canonical SMILES for 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile is N#Cc1ccc(C2C3=C(CCCC3=O)N=C3CCCCC32)cc1C(F)(F)F.
What is the InChIKey of 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile?
The InChIKey is OYMKBPXUGUKJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N2O/c22-21(23,24)15-10-12(8-9-13(15)11-25)19-14-4-1-2-5-16(14)26-17-6-3-7-18(27)20(17)19/h8-10,14,19H,1-7H2.
What are the key properties of 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile?
4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile has a molecular weight of 372.39 g/mol, XLogP of 5.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-oxo-2,3,4,5,6,7,9,9a-octahydro-1H-acridin-9-yl)-2-(trifluoromethyl)benzonitrile is sourced from PubChem (CID 54176122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).