2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

C12H14BrF3N2O3 — CID 86979315

IUPAC2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESO=C(Cn1cc(Br)ccc1=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O3/c13-9-2-3-11(20)18(6-9)7-10(19)17-4-1-5-21-8-12(14,15)16/h2-3,6H,1,4-5,7-8H2,(H,17,19)
InChIKeyCUJQMOAQUTULIM-UHFFFAOYSA-N
MW371.15 g/mol
LogP1.70
Rot. Bonds7

About 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide

2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (PubChem CID 86979315) has the molecular formula C12H14BrF3N2O3 and a molecular weight of 371.15 g/mol. Its IUPAC name is 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.

Molecular Properties

Compound Name2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
PubChem CID86979315
Molecular FormulaC12H14BrF3N2O3
Molecular Weight371.15 g/mol
Exact Mass370.01
IUPAC Name2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide
SMILESO=C(Cn1cc(Br)ccc1=O)NCCCOCC(F)(F)F
InChIInChI=1S/C12H14BrF3N2O3/c13-9-2-3-11(20)18(6-9)7-10(19)17-4-1-5-21-8-12(14,15)16/h2-3,6H,1,4-5,7-8H2,(H,17,19)
InChIKeyCUJQMOAQUTULIM-UHFFFAOYSA-N
XLogP1.70
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.15
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The IUPAC name of 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide (CID 86979315) is 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide.
What is the SMILES notation for 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The canonical SMILES for 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is O=C(Cn1cc(Br)ccc1=O)NCCCOCC(F)(F)F.
What is the InChIKey of 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
The InChIKey is CUJQMOAQUTULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrF3N2O3/c13-9-2-3-11(20)18(6-9)7-10(19)17-4-1-5-21-8-12(14,15)16/h2-3,6H,1,4-5,7-8H2,(H,17,19).
What are the key properties of 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide?
2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide has a molecular weight of 371.15 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-oxo-1-pyridinyl)-N-[3-(2,2,2-trifluoroethoxy)propyl]acetamide is sourced from PubChem (CID 86979315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).