2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile

C12H13F3N2O — CID 81319661

IUPAC2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile
SMILESCC(C)(C#N)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2,8-16)6-7-17-9(12(13,14)15)4-3-5-10(17)18/h3-5H,6-7H2,1-2H3
InChIKeyBYVRRKAIDZNZDT-UHFFFAOYSA-N
MW258.24 g/mol
LogP2.81
Rot. Bonds3

About 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile

2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile (PubChem CID 81319661) has the molecular formula C12H13F3N2O and a molecular weight of 258.24 g/mol. Its IUPAC name is 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile
PubChem CID81319661
Molecular FormulaC12H13F3N2O
Molecular Weight258.24 g/mol
Exact Mass258.10
IUPAC Name2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile
SMILESCC(C)(C#N)CCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C12H13F3N2O/c1-11(2,8-16)6-7-17-9(12(13,14)15)4-3-5-10(17)18/h3-5H,6-7H2,1-2H3
InChIKeyBYVRRKAIDZNZDT-UHFFFAOYSA-N
XLogP2.81
TPSA45.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The IUPAC name of 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile (CID 81319661) is 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile.
What is the SMILES notation for 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The canonical SMILES for 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile is CC(C)(C#N)CCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile?
The InChIKey is BYVRRKAIDZNZDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O/c1-11(2,8-16)6-7-17-9(12(13,14)15)4-3-5-10(17)18/h3-5H,6-7H2,1-2H3.
What are the key properties of 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile?
2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile has a molecular weight of 258.24 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-[2-oxo-6-(trifluoromethyl)-1-pyridinyl]butanenitrile is sourced from PubChem (CID 81319661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).