3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile

C15H15F3N2O — CID 104622216

IUPAC3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile
SMILESN#CC(C(=O)C1CCCCC1C(F)(F)F)c1ccncc1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)13-4-2-1-3-11(13)14(21)12(9-19)10-5-7-20-8-6-10/h5-8,11-13H,1-4H2
InChIKeyFFWGVHGLZNPOOD-UHFFFAOYSA-N
MW296.29 g/mol
LogP3.63
Rot. Bonds3

About 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile

3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile (PubChem CID 104622216) has the molecular formula C15H15F3N2O and a molecular weight of 296.29 g/mol. Its IUPAC name is 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile.

Molecular Properties

Compound Name3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile
PubChem CID104622216
Molecular FormulaC15H15F3N2O
Molecular Weight296.29 g/mol
Exact Mass296.11
IUPAC Name3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile
SMILESN#CC(C(=O)C1CCCCC1C(F)(F)F)c1ccncc1
InChIInChI=1S/C15H15F3N2O/c16-15(17,18)13-4-2-1-3-11(13)14(21)12(9-19)10-5-7-20-8-6-10/h5-8,11-13H,1-4H2
InChIKeyFFWGVHGLZNPOOD-UHFFFAOYSA-N
XLogP3.63
TPSA53.75 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile?
The IUPAC name of 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile (CID 104622216) is 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile.
What is the SMILES notation for 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile?
The canonical SMILES for 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile is N#CC(C(=O)C1CCCCC1C(F)(F)F)c1ccncc1.
What is the InChIKey of 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile?
The InChIKey is FFWGVHGLZNPOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O/c16-15(17,18)13-4-2-1-3-11(13)14(21)12(9-19)10-5-7-20-8-6-10/h5-8,11-13H,1-4H2.
What are the key properties of 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile?
3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile has a molecular weight of 296.29 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-pyridin-4-yl-3-[2-(trifluoromethyl)cyclohexyl]propanenitrile is sourced from PubChem (CID 104622216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).