ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate

C11H12F4N2O3 — CID 134677113

IUPACethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(F)c1CN
InChIInChI=1S/C11H12F4N2O3/c1-2-19-8(18)3-6-5-17-10(20-11(13,14)15)9(12)7(6)4-16/h5H,2-4,16H2,1H3
InChIKeyJBZVKKJSEKXCTE-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.68
Rot. Bonds5

About ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate

ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134677113) 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)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134677113
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cnc(OC(F)(F)F)c(F)c1CN
InChIInChI=1S/C11H12F4N2O3/c1-2-19-8(18)3-6-5-17-10(20-11(13,14)15)9(12)7(6)4-16/h5H,2-4,16H2,1H3
InChIKeyJBZVKKJSEKXCTE-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-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682
ethyl 2-[4-(bromomethyl)-5-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134676598
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
2-[4-(aminomethyl)-5-methyl-6-(trifluoromethoxy)-3-pyridinyl]acetic acid
CID 118824185
ethyl 2-[5-iodo-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659124
ethyl 2-[5-iodo-2-(trifluoromethoxy)-4-(trifluoromethyl)-3-pyridinyl]acetate
CID 134660254
ethyl 2-[5-(difluoromethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134679121
ethyl 2-[5-hydroxy-3-methyl-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664130
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134658943
ethyl 2-[5-hydroxy-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659556
ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134677113) is ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1cnc(OC(F)(F)F)c(F)c1CN.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is JBZVKKJSEKXCTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-2-19-8(18)3-6-5-17-10(20-11(13,14)15)9(12)7(6)4-16/h5H,2-4,16H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-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)-3-pyridinyl]acetate is sourced from PubChem (CID 134677113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).