2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile

C13H15F3N2O — CID 81320324

IUPAC2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
SMILESCC(C)(C#N)CCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H15F3N2O/c1-12(2,9-17)7-4-8-18-10(13(14,15)16)5-3-6-11(18)19/h3,5-6H,4,7-8H2,1-2H3
InChIKeyNTSOYVQOFJZAIK-UHFFFAOYSA-N
MW272.27 g/mol
LogP3.20
Rot. Bonds4

About 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile

2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile (PubChem CID 81320324) has the molecular formula C13H15F3N2O and a molecular weight of 272.27 g/mol. Its IUPAC name is 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
PubChem CID81320324
Molecular FormulaC13H15F3N2O
Molecular Weight272.27 g/mol
Exact Mass272.11
IUPAC Name2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
SMILESCC(C)(C#N)CCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C13H15F3N2O/c1-12(2,9-17)7-4-8-18-10(13(14,15)16)5-3-6-11(18)19/h3,5-6H,4,7-8H2,1-2H3
InChIKeyNTSOYVQOFJZAIK-UHFFFAOYSA-N
XLogP3.20
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2,2-Dimethyl-5-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]pentanenitrile
CID 65257428
2-Methyl-3-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]propanenitrile
CID 81318791
5-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile
CID 81319660
2,2-Dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile
CID 81319661
1-(5-Amino-4,4-dimethylpentyl)-6-(trifluoromethyl)pyridin-2-one
CID 81320195
2-[1-[[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]methyl]cyclopropyl]acetonitrile
CID 81320206
4-[2-Oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile
CID 81320325
5-(5-Fluoro-2-oxo-1-pyridinyl)-2,2-dimethylpentanenitrile
CID 99791418
3,3,3-Trifluoro-2-[(2-methyl-6-oxo-1-pyridinyl)methyl]propanenitrile
CID 103368103
1-(6-Amino-5,5-dimethylhexyl)-6-(trifluoromethyl)pyridin-2-one
CID 106708447
2,2-Dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile
CID 106710295
5-(2-Methyl-6-oxo-1-pyridinyl)pentanenitrile
CID 61521009

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The IUPAC name of 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile (CID 81320324) is 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile.
What is the SMILES notation for 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The canonical SMILES for 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile is CC(C)(C#N)CCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
The InChIKey is NTSOYVQOFJZAIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N2O/c1-12(2,9-17)7-4-8-18-10(13(14,15)16)5-3-6-11(18)19/h3,5-6H,4,7-8H2,1-2H3.
What are the key properties of 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile?
2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile has a molecular weight of 272.27 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]pentanenitrile is sourced from PubChem (CID 81320324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).