1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one

C13H19F3N2O — CID 55171484

IUPAC1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)CCNCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H19F3N2O/c1-10(2)5-6-17-7-8-18-9-11(13(14,15)16)3-4-12(18)19/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyMTDZHLLRAGAJDS-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.50
Rot. Bonds6

About 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one

1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 55171484) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID55171484
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)CCNCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H19F3N2O/c1-10(2)5-6-17-7-8-18-9-11(13(14,15)16)3-4-12(18)19/h3-4,9-10,17H,5-8H2,1-2H3
InChIKeyMTDZHLLRAGAJDS-UHFFFAOYSA-N
XLogP2.50
TPSA34.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.30
LogP ≤ 52.50
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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Related Compounds

N-butyl-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 4826239
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-propan-2-ylacetamide
CID 7633456
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 8894228
N-methyl-6-oxo-N-(2-oxo-2-((2,2,2-trifluoroethyl)amino)ethyl)-1,6-dihydropyridine-3-carboxamide
CID 49669728
N-(3-methylbutylcarbamoyl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 2079895
2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-(3-methylbutyl)acetamide
CID 8894328
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-pentan-3-ylacetamide
CID 16377604
1-(2-Aminoethyl)-5-(trifluoromethyl)-1,2-dihydropyridin-2-one
CID 63279488
(2S)-2-acetamido-3-methyl-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]butanamide
CID 94026741
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-[(2S)-pentan-2-yl]acetamide
CID 94177643
1-(piperidin-4-ylmethyl)-5-(trifluoromethyl)pyridin-2(1H)-one
CID 55171098
(E)-N-[2-[[(3E)-2,6-dimethylhepta-1,3,5-trien-4-yl]amino]ethyl]-4,4,4-trifluorobut-2-enamide
CID 89722374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one (CID 55171484) is 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one is CC(C)CCNCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is MTDZHLLRAGAJDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10(2)5-6-17-7-8-18-9-11(13(14,15)16)3-4-12(18)19/h3-4,9-10,17H,5-8H2,1-2H3.
What are the key properties of 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one?
1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 276.30 g/mol, XLogP of 2.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methylbutylamino)ethyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 55171484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).