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

C20H19F3N2O — CID 78433831

IUPAC2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C(F)(F)F)C1C#N
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/h4-7,13,17H,8-9H2,1-3H3
InChIKeyKXEZGGRQDUVXFJ-UHFFFAOYSA-N
MW360.38 g/mol
LogP5.05
Rot. Bonds1

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

2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 78433831) 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]-3,4,6,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile
PubChem CID78433831
Molecular FormulaC20H19F3N2O
Molecular Weight360.38 g/mol
Exact Mass360.14
IUPAC Name2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile
SMILESCC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C(F)(F)F)C1C#N
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/h4-7,13,17H,8-9H2,1-3H3
InChIKeyKXEZGGRQDUVXFJ-UHFFFAOYSA-N
XLogP5.05
TPSA53.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.38
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile (CID 78433831) is 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile is CC1=NC2=C(C(=O)CC(C)(C)C2)C(c2ccccc2C(F)(F)F)C1C#N.
What is the InChIKey of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is KXEZGGRQDUVXFJ-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/h4-7,13,17H,8-9H2,1-3H3.
What are the key properties of 2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile?
2,7,7-trimethyl-5-oxo-4-[2-(trifluoromethyl)phenyl]-3,4,6,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 360.38 g/mol, XLogP of 5.05, 1 rotatable bonds, 0 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]-3,4,6,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 78433831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).