ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate

C11H12F4N2O3 — CID 134658943

IUPACethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H12F4N2O3/c1-2-19-8(18)4-7-3-6(5-16)9(12)10(17-7)20-11(13,14)15/h3H,2,4-5,16H2,1H3
InChIKeyPGCAFGISMBHFHP-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate

ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134658943) has the molecular formula C11H12F4N2O3 and a molecular weight of 296.22 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134658943
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)c(F)c(OC(F)(F)F)n1
InChIInChI=1S/C11H12F4N2O3/c1-2-19-8(18)4-7-3-6(5-16)9(12)10(17-7)20-11(13,14)15/h3H,2,4-5,16H2,1H3
InChIKeyPGCAFGISMBHFHP-UHFFFAOYSA-N
XLogP1.68
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.22
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
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-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[4-iodo-6-(trifluoromethoxy)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 134679428
ethyl 2-[6-methoxy-5-methyl-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681825
ethyl 2-[5-fluoro-4-(trifluoromethoxy)-6-(trifluoromethyl)-2-pyridinyl]acetate
CID 134659768
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677113
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
2-[5-fluoro-4-(fluoromethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 134677319

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134658943) is ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1cc(CN)c(F)c(OC(F)(F)F)n1.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is PGCAFGISMBHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-2-19-8(18)4-7-3-6(5-16)9(12)10(17-7)20-11(13,14)15/h3H,2,4-5,16H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 296.22 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134658943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).