1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one

C13H19F3N2O — CID 63279830

IUPAC1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)NCCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H19F3N2O/c1-10(2)17-7-3-4-8-18-9-11(13(14,15)16)5-6-12(18)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyOTWQTPJEXLLWAX-UHFFFAOYSA-N
MW276.30 g/mol
LogP2.65
Rot. Bonds6

About 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one

1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one (PubChem CID 63279830) has the molecular formula C13H19F3N2O and a molecular weight of 276.30 g/mol. Its IUPAC name is 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one.

Molecular Properties

Compound Name1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
PubChem CID63279830
Molecular FormulaC13H19F3N2O
Molecular Weight276.30 g/mol
Exact Mass276.14
IUPAC Name1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one
SMILESCC(C)NCCCCn1cc(C(F)(F)F)ccc1=O
InChIInChI=1S/C13H19F3N2O/c1-10(2)17-7-3-4-8-18-9-11(13(14,15)16)5-6-12(18)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3
InChIKeyOTWQTPJEXLLWAX-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
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-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one?
The IUPAC name of 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one (CID 63279830) is 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one.
What is the SMILES notation for 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one?
The canonical SMILES for 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one is CC(C)NCCCCn1cc(C(F)(F)F)ccc1=O.
What is the InChIKey of 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one?
The InChIKey is OTWQTPJEXLLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N2O/c1-10(2)17-7-3-4-8-18-9-11(13(14,15)16)5-6-12(18)19/h5-6,9-10,17H,3-4,7-8H2,1-2H3.
What are the key properties of 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one?
1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one has a molecular weight of 276.30 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(propan-2-ylamino)butyl]-5-(trifluoromethyl)pyridin-2-one is sourced from PubChem (CID 63279830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).