3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate

C12H15F3N2O4 — CID 62814994

IUPAC3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
SMILESNc1ccc(=O)n(CC(=O)OCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-20-4-1-5-21-11(19)7-17-6-9(16)2-3-10(17)18/h2-3,6H,1,4-5,7-8,16H2
InChIKeyPMHBFHVGKASKRA-UHFFFAOYSA-N
MW308.26 g/mol
LogP0.94
Rot. Bonds7

About 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate

3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate (PubChem CID 62814994) has the molecular formula C12H15F3N2O4 and a molecular weight of 308.26 g/mol. Its IUPAC name is 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate.

Molecular Properties

Compound Name3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
PubChem CID62814994
Molecular FormulaC12H15F3N2O4
Molecular Weight308.26 g/mol
Exact Mass308.10
IUPAC Name3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate
SMILESNc1ccc(=O)n(CC(=O)OCCCOCC(F)(F)F)c1
InChIInChI=1S/C12H15F3N2O4/c13-12(14,15)8-20-4-1-5-21-11(19)7-17-6-9(16)2-3-10(17)18/h2-3,6H,1,4-5,7-8,16H2
InChIKeyPMHBFHVGKASKRA-UHFFFAOYSA-N
XLogP0.94
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.26
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The IUPAC name of 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate (CID 62814994) is 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate.
What is the SMILES notation for 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The canonical SMILES for 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate is Nc1ccc(=O)n(CC(=O)OCCCOCC(F)(F)F)c1.
What is the InChIKey of 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate?
The InChIKey is PMHBFHVGKASKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O4/c13-12(14,15)8-20-4-1-5-21-11(19)7-17-6-9(16)2-3-10(17)18/h2-3,6H,1,4-5,7-8,16H2.
What are the key properties of 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate?
3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate has a molecular weight of 308.26 g/mol, XLogP of 0.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2,2-trifluoroethoxy)propyl 2-(5-amino-2-oxo-1-pyridinyl)acetate is sourced from PubChem (CID 62814994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).