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

C12H15F3N2O3 — CID 133085646

IUPACethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC(F)(F)F)c(CN)c1C
InChIInChI=1S/C12H15F3N2O3/c1-3-19-11(18)4-9-7(2)8(5-16)10(6-17-9)20-12(13,14)15/h6H,3-5,16H2,1-2H3
InChIKeySQPDKBZECVSARQ-UHFFFAOYSA-N
MW292.26 g/mol
LogP1.85
Rot. Bonds5

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

ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 133085646) has the molecular formula C12H15F3N2O3 and a molecular weight of 292.26 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID133085646
Molecular FormulaC12H15F3N2O3
Molecular Weight292.26 g/mol
Exact Mass292.10
IUPAC Nameethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC(F)(F)F)c(CN)c1C
InChIInChI=1S/C12H15F3N2O3/c1-3-19-11(18)4-9-7(2)8(5-16)10(6-17-9)20-12(13,14)15/h6H,3-5,16H2,1-2H3
InChIKeySQPDKBZECVSARQ-UHFFFAOYSA-N
XLogP1.85
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.26
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628
ethyl 2-[3-(bromomethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134667724
ethyl 2-[3-(chloromethyl)-4-iodo-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134660056
ethyl 2-[2-(chloromethyl)-3-fluoro-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134658629
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[4-iodo-3-nitro-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681584
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[4-(aminomethyl)-5-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134677113
ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134678202
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 133085646) is ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(OC(F)(F)F)c(CN)c1C.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is SQPDKBZECVSARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N2O3/c1-3-19-11(18)4-9-7(2)8(5-16)10(6-17-9)20-12(13,14)15/h6H,3-5,16H2,1-2H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 292.26 g/mol, XLogP of 1.85, 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)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 133085646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).