ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

C11H13F3N2O4 — CID 134678407

IUPACethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c(CN)[nH]c(OC(F)(F)F)cc1=O
InChIInChI=1S/C11H13F3N2O4/c1-2-19-10(18)3-6-7(5-15)16-9(4-8(6)17)20-11(12,13)14/h4H,2-3,5,15H2,1H3,(H,16,17)
InChIKeyXJGNXYSCWPBDBJ-UHFFFAOYSA-N
MW294.23 g/mol
LogP0.84
Rot. Bonds5

About ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate

ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (PubChem CID 134678407) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
PubChem CID134678407
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate
SMILESCCOC(=O)Cc1c(CN)[nH]c(OC(F)(F)F)cc1=O
InChIInChI=1S/C11H13F3N2O4/c1-2-19-10(18)3-6-7(5-15)16-9(4-8(6)17)20-11(12,13)14/h4H,2-3,5,15H2,1H3,(H,16,17)
InChIKeyXJGNXYSCWPBDBJ-UHFFFAOYSA-N
XLogP0.84
TPSA94.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate (CID 134678407) is ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is CCOC(=O)Cc1c(CN)[nH]c(OC(F)(F)F)cc1=O.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
The InChIKey is XJGNXYSCWPBDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-2-19-10(18)3-6-7(5-15)16-9(4-8(6)17)20-11(12,13)14/h4H,2-3,5,15H2,1H3,(H,16,17).
What are the key properties of ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate?
ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate has a molecular weight of 294.23 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-4-oxo-6-(trifluoromethoxy)-1H-pyridin-3-yl]acetate is sourced from PubChem (CID 134678407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).