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

C9H10BrF3N2O2 — CID 113359316

IUPAC3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOCC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C9H10BrF3N2O2/c10-6-3-15(4-7(14)8(6)16)1-2-17-5-9(11,12)13/h3-4H,1-2,5,14H2
InChIKeyKUZTZZUAEFYGBD-UHFFFAOYSA-N
MW315.09 g/mol
LogP1.77
Rot. Bonds4

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

3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (PubChem CID 113359316) has the molecular formula C9H10BrF3N2O2 and a molecular weight of 315.09 g/mol. Its IUPAC name is 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.

Molecular Properties

Compound Name3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
PubChem CID113359316
Molecular FormulaC9H10BrF3N2O2
Molecular Weight315.09 g/mol
Exact Mass313.99
IUPAC Name3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one
SMILESNc1cn(CCOCC(F)(F)F)cc(Br)c1=O
InChIInChI=1S/C9H10BrF3N2O2/c10-6-3-15(4-7(14)8(6)16)1-2-17-5-9(11,12)13/h3-4H,1-2,5,14H2
InChIKeyKUZTZZUAEFYGBD-UHFFFAOYSA-N
XLogP1.77
TPSA57.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.09
LogP ≤ 51.77
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 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The IUPAC name of 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one (CID 113359316) is 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one.
What is the SMILES notation for 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The canonical SMILES for 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is Nc1cn(CCOCC(F)(F)F)cc(Br)c1=O.
What is the InChIKey of 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
The InChIKey is KUZTZZUAEFYGBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF3N2O2/c10-6-3-15(4-7(14)8(6)16)1-2-17-5-9(11,12)13/h3-4H,1-2,5,14H2.
What are the key properties of 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one?
3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one has a molecular weight of 315.09 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-bromo-1-[2-(2,2,2-trifluoroethoxy)ethyl]pyridin-4-one is sourced from PubChem (CID 113359316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).