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

C14H17F3N2O — CID 106710295

IUPAC2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile
SMILESCC(C)(C#N)CCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H17F3N2O/c1-13(2,10-18)8-3-4-9-19-11(14(15,16)17)6-5-7-12(19)20/h5-7H,3-4,8-9H2,1-2H3
InChIKeyLCAQYNVJOJNHBI-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.59
Rot. Bonds5

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

2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile (PubChem CID 106710295) has the molecular formula C14H17F3N2O and a molecular weight of 286.30 g/mol. Its IUPAC name is 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile
PubChem CID106710295
Molecular FormulaC14H17F3N2O
Molecular Weight286.30 g/mol
Exact Mass286.13
IUPAC Name2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile
SMILESCC(C)(C#N)CCCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H17F3N2O/c1-13(2,10-18)8-3-4-9-19-11(14(15,16)17)6-5-7-12(19)20/h5-7H,3-4,8-9H2,1-2H3
InChIKeyLCAQYNVJOJNHBI-UHFFFAOYSA-N
XLogP3.59
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile?
The IUPAC name of 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile (CID 106710295) is 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile.
What is the SMILES notation for 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile?
The canonical SMILES for 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile is CC(C)(C#N)CCCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile?
The InChIKey is LCAQYNVJOJNHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N2O/c1-13(2,10-18)8-3-4-9-19-11(14(15,16)17)6-5-7-12(19)20/h5-7H,3-4,8-9H2,1-2H3.
What are the key properties of 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile?
2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile has a molecular weight of 286.30 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-6-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]hexanenitrile is sourced from PubChem (CID 106710295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).