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

C11H13F3N2O — CID 115772133

IUPAC2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESCC(C)(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N2O/c1-10(2,7-15)9(17)16-5-3-8(4-6-16)11(12,13)14/h3H,4-6H2,1-2H3
InChIKeyCVVWQXBSPPQEEB-UHFFFAOYSA-N
MW246.23 g/mol
LogP2.26
Rot. Bonds1

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

2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (PubChem CID 115772133) has the molecular formula C11H13F3N2O and a molecular weight of 246.23 g/mol. Its IUPAC name is 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
PubChem CID115772133
Molecular FormulaC11H13F3N2O
Molecular Weight246.23 g/mol
Exact Mass246.10
IUPAC Name2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
SMILESCC(C)(C#N)C(=O)N1CC=C(C(F)(F)F)CC1
InChIInChI=1S/C11H13F3N2O/c1-10(2,7-15)9(17)16-5-3-8(4-6-16)11(12,13)14/h3H,4-6H2,1-2H3
InChIKeyCVVWQXBSPPQEEB-UHFFFAOYSA-N
XLogP2.26
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.23
LogP ≤ 52.26
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

2,2-dimethyl-1-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
CID 115772182
3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile
CID 114393287
2-(1-(2,2-Difluoropropanoyl)piperidin-4-ylidene)acetonitrile
CID 90459366
2,2,2-trifluoro-1-(5-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 106316942
2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 115768355
4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 121451616
3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 121451628
ethane;3,3,3-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)propan-1-one
CID 144802145
ethane;4,4,4-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)butan-1-one
CID 144802294
ethane;2,2,2-trifluoro-1-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)ethanone
CID 155723155
1-(4-ethyl-3,6-dihydro-2H-pyridin-1-yl)-2,2,2-trifluoroethanone
CID 163630227
(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-[1-(trifluoromethyl)cyclopropyl]methanone
CID 166815694

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The IUPAC name of 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile (CID 115772133) is 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The canonical SMILES for 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is CC(C)(C#N)C(=O)N1CC=C(C(F)(F)F)CC1.
What is the InChIKey of 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
The InChIKey is CVVWQXBSPPQEEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O/c1-10(2,7-15)9(17)16-5-3-8(4-6-16)11(12,13)14/h3H,4-6H2,1-2H3.
What are the key properties of 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile?
2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile has a molecular weight of 246.23 g/mol, XLogP of 2.26, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-oxo-3-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]propanenitrile is sourced from PubChem (CID 115772133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).