ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate

C11H13F3N2O4 — CID 134659001

IUPACethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)nc(OC(F)(F)F)c1O
InChIInChI=1S/C11H13F3N2O4/c1-2-19-8(17)4-6-3-7(5-15)16-10(9(6)18)20-11(12,13)14/h3,18H,2,4-5,15H2,1H3
InChIKeyOXERMBIXABZDGF-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.25
Rot. Bonds5

About ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate

ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134659001) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134659001
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Nameethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)nc(OC(F)(F)F)c1O
InChIInChI=1S/C11H13F3N2O4/c1-2-19-8(17)4-6-3-7(5-15)16-10(9(6)18)20-11(12,13)14/h3,18H,2,4-5,15H2,1H3
InChIKeyOXERMBIXABZDGF-UHFFFAOYSA-N
XLogP1.25
TPSA94.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[3-hydroxy-2-(trifluoromethoxy)-6-(trifluoromethyl)-4-pyridinyl]acetate
CID 134666262
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668835
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[4-(chloromethyl)-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134682168
ethyl 2-[4-(bromomethyl)-5-methoxy-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682417
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
methyl 2-[6-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134671474
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664307

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134659001) is ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(CN)nc(OC(F)(F)F)c1O.
What is the InChIKey of ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is OXERMBIXABZDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-2-19-8(17)4-6-3-7(5-15)16-10(9(6)18)20-11(12,13)14/h3,18H,2,4-5,15H2,1H3.
What are the key properties of ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 294.23 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134659001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).