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

C18H15F3N2O — CID 74686932

IUPAC2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccccc2C(F)(F)F)C1C#N
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/h2-3,5-6,12,16H,4,7-8H2,1H3
InChIKeyARMZADSNWPBMMJ-UHFFFAOYSA-N
MW332.33 g/mol
LogP4.41
Rot. Bonds1

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

2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (PubChem CID 74686932) has the molecular formula C18H15F3N2O and a molecular weight of 332.33 g/mol. Its IUPAC name is 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
PubChem CID74686932
Molecular FormulaC18H15F3N2O
Molecular Weight332.33 g/mol
Exact Mass332.11
IUPAC Name2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CCC2)C(c2ccccc2C(F)(F)F)C1C#N
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/h2-3,5-6,12,16H,4,7-8H2,1H3
InChIKeyARMZADSNWPBMMJ-UHFFFAOYSA-N
XLogP4.41
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.33
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The IUPAC name of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile (CID 74686932) is 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The canonical SMILES for 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile is CC1=NC2=C(C(=O)CCC2)C(c2ccccc2C(F)(F)F)C1C#N.
What is the InChIKey of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
The InChIKey is ARMZADSNWPBMMJ-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/h2-3,5-6,12,16H,4,7-8H2,1H3.
What are the key properties of 2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile?
2-methyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-4,6,7,8-tetrahydro-3H-quinoline-3-carbonitrile has a molecular weight of 332.33 g/mol, XLogP of 4.41, 1 rotatable bonds, 0 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-3H-quinoline-3-carbonitrile is sourced from PubChem (CID 74686932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).