2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

C18H15F3N2O — CID 2873093

IUPAC2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3
InChIKeyXRZTVXSRWHMXRP-UHFFFAOYSA-N
MW332.32 g/mol
LogP4.20
Rot. Bonds1

About 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile

2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (PubChem CID 2873093) has the molecular formula C18H15F3N2O and a molecular weight of 332.32 g/mol. Its IUPAC name is 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
PubChem CID2873093
Molecular FormulaC18H15F3N2O
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC Name2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
SMILESCC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1
InChIInChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3
InChIKeyXRZTVXSRWHMXRP-UHFFFAOYSA-N
XLogP4.20
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile with MolForge

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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
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-Amino-7,7-dimethyl-5-oxo-4-phenyl-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 10827582
4-(3-Fluorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2872931
4-(4-Fluorophenyl)-2,7,7-trimethyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carbonitrile
CID 2818325

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile (CID 2873093) is 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is CC1=C(C#N)C(c2ccccc2C(F)(F)F)C2=C(CCCC2=O)N1.
What is the InChIKey of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
The InChIKey is XRZTVXSRWHMXRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O/c1-10-12(9-22)16(17-14(23-10)7-4-8-15(17)24)11-5-2-3-6-13(11)18(19,20)21/h2-3,5-6,16,23H,4,7-8H2,1H3.
What are the key properties of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile?
2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile has a molecular weight of 332.32 g/mol, XLogP of 4.20, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile is sourced from PubChem (CID 2873093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).