2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile

C20H19F3N2O — CID 2873183

IUPAC2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H19F3N2O/c1-11-13(10-24)17(12-6-4-5-7-14(12)20(21,22)23)18-15(25-11)8-19(2,3)9-16(18)26/h4-7,17,25H,8-9H2,1-3H3
InChIKeyLFZRFEDDTRUPRF-UHFFFAOYSA-N
MW360.38 g/mol
LogP4.83
Rot. Bonds1

About 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile

2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 2873183) has the molecular formula C20H19F3N2O and a molecular weight of 360.38 g/mol. Its IUPAC name is 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID2873183
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1
InChIInChI=1S/C20H19F3N2O/c1-11-13(10-24)17(12-6-4-5-7-14(12)20(21,22)23)18-15(25-11)8-19(2,3)9-16(18)26/h4-7,17,25H,8-9H2,1-3H3
InChIKeyLFZRFEDDTRUPRF-UHFFFAOYSA-N
XLogP4.83
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.38
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2,7,7-Trimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 612115
9-(3-cyanophenyl)-3,4,6,7,9,10-hexahydro-1,8-(2H,5H)-acridinedione
CID 9840000
Azd-0947
CID 9818432
2-[[3-Cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinolin-2-yl]disulfanyl]-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 380527
3,3,6,6-Tetramethyl-9-phenyl-1,2,3,4,5,6,7,8,9,10-decahydroacridine-1,8-dione
CID 623300
4-(1,8-Dioxo-2,3,4,5,6,7,9,10-octahydroacridin-9-yl)-2-(trifluoromethyl)benzonitrile
CID 44324712
1,4,5,6,7,8-Hexahydro-2,7,7-trimethyl-4-(4-methylphenyl)-5-oxo-3-quinolinecarbonitrile
CID 2818302
4-(4-Ethylphenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2818323
5-Hydroxy-4-(4-methylphenyl)-2-(methylsulfanyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 2952151
2,7,7-Trimethyl-5-oxo-4-(4-phenylphenyl)-1,4,6,8-tetrahydroquinoline-3-carbonitrile
CID 118731796
AK-968/37044026
CID 2863736
2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 2873093

Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 2873183) is 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CC(C)(C)CC2=O)N1.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is LFZRFEDDTRUPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N2O/c1-11-13(10-24)17(12-6-4-5-7-14(12)20(21,22)23)18-15(25-11)8-19(2,3)9-16(18)26/h4-7,17,25H,8-9H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile?
2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 4.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-1,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 2873183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).