5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one

C11H14BrF3N2O2 — CID 104505742

IUPAC5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one
SMILESCc1c(N)cn(CCCOCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-7-8(16)5-17(10(18)9(7)12)3-2-4-19-6-11(13,14)15/h5H,2-4,6,16H2,1H3
InChIKeyACHNNOVGIXDETI-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.47
Rot. Bonds5

About 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one

5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one (PubChem CID 104505742) has the molecular formula C11H14BrF3N2O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one.

Molecular Properties

Compound Name5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one
PubChem CID104505742
Molecular FormulaC11H14BrF3N2O2
Molecular Weight343.14 g/mol
Exact Mass342.02
IUPAC Name5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one
SMILESCc1c(N)cn(CCCOCC(F)(F)F)c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-7-8(16)5-17(10(18)9(7)12)3-2-4-19-6-11(13,14)15/h5H,2-4,6,16H2,1H3
InChIKeyACHNNOVGIXDETI-UHFFFAOYSA-N
XLogP2.47
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one?
The IUPAC name of 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one (CID 104505742) is 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one.
What is the SMILES notation for 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one?
The canonical SMILES for 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one is Cc1c(N)cn(CCCOCC(F)(F)F)c(=O)c1Br.
What is the InChIKey of 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one?
The InChIKey is ACHNNOVGIXDETI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2/c1-7-8(16)5-17(10(18)9(7)12)3-2-4-19-6-11(13,14)15/h5H,2-4,6,16H2,1H3.
What are the key properties of 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one?
5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one has a molecular weight of 343.14 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-bromo-4-methyl-1-[3-(2,2,2-trifluoroethoxy)propyl]pyridin-2-one is sourced from PubChem (CID 104505742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).