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

C12H12F6N2O3 — CID 134678202

IUPACethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(CN)c1OC(F)(F)F
InChIInChI=1S/C12H12F6N2O3/c1-2-22-9(21)3-6-7(11(13,14)15)5-20-8(4-19)10(6)23-12(16,17)18/h5H,2-4,19H2,1H3
InChIKeyUIJSCURUAGTUPO-UHFFFAOYSA-N
MW346.23 g/mol
LogP2.56
Rot. Bonds5

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

ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (PubChem CID 134678202) has the molecular formula C12H12F6N2O3 and a molecular weight of 346.23 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
PubChem CID134678202
Molecular FormulaC12H12F6N2O3
Molecular Weight346.23 g/mol
Exact Mass346.08
IUPAC Nameethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)(F)F)cnc(CN)c1OC(F)(F)F
InChIInChI=1S/C12H12F6N2O3/c1-2-22-9(21)3-6-7(11(13,14)15)5-20-8(4-19)10(6)23-12(16,17)18/h5H,2-4,19H2,1H3
InChIKeyUIJSCURUAGTUPO-UHFFFAOYSA-N
XLogP2.56
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.23
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-fluoro-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134680197
ethyl 2-[6-(aminomethyl)-5-methoxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660470
ethyl 2-[2-fluoro-4-(trifluoromethoxy)-5-(trifluoromethyl)-3-pyridinyl]acetate
CID 134665659
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134678954
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659427
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668311
ethyl 2-[3-(aminomethyl)-4-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085628
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085646
ethyl 2-[5-(aminomethyl)-2-(trifluoromethoxy)-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 134661682
2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)pyridin-4-amine
CID 118834085

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate (CID 134678202) is ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)(F)F)cnc(CN)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
The InChIKey is UIJSCURUAGTUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F6N2O3/c1-2-22-9(21)3-6-7(11(13,14)15)5-20-8(4-19)10(6)23-12(16,17)18/h5H,2-4,19H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate has a molecular weight of 346.23 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134678202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).