1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one

C14H21F3N2O — CID 81319285

IUPAC1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)CCNCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H21F3N2O/c1-13(2,3)7-8-18-9-10-19-11(14(15,16)17)5-4-6-12(19)20/h4-6,18H,7-10H2,1-3H3
InChIKeyJHZVTZHKNBYHTJ-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.89
Rot. Bonds5

About 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one

1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one (PubChem CID 81319285) has the molecular formula C14H21F3N2O and a molecular weight of 290.33 g/mol. Its IUPAC name is 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one
PubChem CID81319285
Molecular FormulaC14H21F3N2O
Molecular Weight290.33 g/mol
Exact Mass290.16
IUPAC Name1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one
SMILESCC(C)(C)CCNCCn1c(C(F)(F)F)cccc1=O
InChIInChI=1S/C14H21F3N2O/c1-13(2,3)7-8-18-9-10-19-11(14(15,16)17)5-4-6-12(19)20/h4-6,18H,7-10H2,1-3H3
InChIKeyJHZVTZHKNBYHTJ-UHFFFAOYSA-N
XLogP2.89
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
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 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one (CID 81319285) is 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one is CC(C)(C)CCNCCn1c(C(F)(F)F)cccc1=O.
What is the InChIKey of 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one?
The InChIKey is JHZVTZHKNBYHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3N2O/c1-13(2,3)7-8-18-9-10-19-11(14(15,16)17)5-4-6-12(19)20/h4-6,18H,7-10H2,1-3H3.
What are the key properties of 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one?
1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one has a molecular weight of 290.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,3-dimethylbutylamino)ethyl]-6-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 81319285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).