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

C12H13F5N2O3 — CID 134659427

IUPACethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)3-8-6(4-18)10(22-12(15,16)17)7(5-19-8)11(13)14/h5,11H,2-4,18H2,1H3
InChIKeyZASQTMOYQKJSHO-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134659427) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134659427
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)3-8-6(4-18)10(22-12(15,16)17)7(5-19-8)11(13)14/h5,11H,2-4,18H2,1H3
InChIKeyZASQTMOYQKJSHO-UHFFFAOYSA-N
XLogP2.48
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.24
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate with MolForge

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Related Compounds

ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
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-[6-(aminomethyl)-4-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134678954
ethyl 2-[5-(difluoromethyl)-2-nitro-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664146
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
methyl 2-[3-(bromomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682144
ethyl 2-[4-(aminomethyl)-3-methyl-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133085646
ethyl 2-[6-(aminomethyl)-5-hydroxy-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134680236
ethyl 2-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102073
ethyl 2-[2-(aminomethyl)-3-(trifluoromethoxy)-5-(trifluoromethyl)-4-pyridinyl]acetate
CID 134678202

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134659427) is ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(C(F)F)c(OC(F)(F)F)c1CN.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is ZASQTMOYQKJSHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O3/c1-2-21-9(20)3-8-6(4-18)10(22-12(15,16)17)7(5-19-8)11(13)14/h5,11H,2-4,18H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate has a molecular weight of 328.24 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(aminomethyl)-5-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134659427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).