4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile

C15H13F3N2O — CID 115772163

IUPAC4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CC=C(C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-5-7-20(8-6-13)14(21)9-11-1-3-12(10-19)4-2-11/h1-5H,6-9H2
InChIKeyYSICWBXLZPLPMV-UHFFFAOYSA-N
MW294.28 g/mol
LogP2.82
Rot. Bonds2

About 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile

4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile (PubChem CID 115772163) has the molecular formula C15H13F3N2O and a molecular weight of 294.28 g/mol. Its IUPAC name is 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
PubChem CID115772163
Molecular FormulaC15H13F3N2O
Molecular Weight294.28 g/mol
Exact Mass294.10
IUPAC Name4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile
SMILESN#Cc1ccc(CC(=O)N2CC=C(C(F)(F)F)CC2)cc1
InChIInChI=1S/C15H13F3N2O/c16-15(17,18)13-5-7-20(8-6-13)14(21)9-11-1-3-12(10-19)4-2-11/h1-5H,6-9H2
InChIKeyYSICWBXLZPLPMV-UHFFFAOYSA-N
XLogP2.82
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.28
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]benzonitrile
CID 62404565
2-bromo-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489735
4-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 55209268
4-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]benzonitrile
CID 62404386
2-piperidin-4-yl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethanone
CID 114489853
4-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]sulfonylbenzonitrile
CID 27329928
3-(tert-butylamino)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489807
4-[2-(3,4-dimethylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115871753
3-(3-aminophenyl)-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 114489256
4-[2-(4-methylazepan-1-yl)-2-oxoethyl]benzonitrile
CID 62403502
4-[1-[2-[4-(trifluoromethyl)phenyl]acetyl]-2,3-dihydropyrrolo[2,3-c]pyridin-4-yl]benzonitrile
CID 175996069
4-[2-(3-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzonitrile
CID 115874899

Frequently Asked Questions

What is the IUPAC name of 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile?
The IUPAC name of 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile (CID 115772163) is 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile.
What is the SMILES notation for 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile?
The canonical SMILES for 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile is N#Cc1ccc(CC(=O)N2CC=C(C(F)(F)F)CC2)cc1.
What is the InChIKey of 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile?
The InChIKey is YSICWBXLZPLPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F3N2O/c16-15(17,18)13-5-7-20(8-6-13)14(21)9-11-1-3-12(10-19)4-2-11/h1-5H,6-9H2.
What are the key properties of 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile?
4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile has a molecular weight of 294.28 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-oxo-2-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]ethyl]benzonitrile is sourced from PubChem (CID 115772163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).