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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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).