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

C12H13F5N2O3 — CID 134668999

IUPACethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(OC(F)(F)F)cc1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-7-6(5-18)3-8(22-12(15,16)17)10(19-7)11(13)14/h3,11H,2,4-5,18H2,1H3
InChIKeyRTEQZAGBPWFFMP-UHFFFAOYSA-N
MW328.24 g/mol
LogP2.48
Rot. Bonds6

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

ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134668999) has the molecular formula C12H13F5N2O3 and a molecular weight of 328.24 g/mol. Its IUPAC name is ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134668999
Molecular FormulaC12H13F5N2O3
Molecular Weight328.24 g/mol
Exact Mass328.08
IUPAC Nameethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(OC(F)(F)F)cc1CN
InChIInChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-7-6(5-18)3-8(22-12(15,16)17)10(19-7)11(13)14/h3,11H,2,4-5,18H2,1H3
InChIKeyRTEQZAGBPWFFMP-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

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Related Compounds

ethyl 2-[6-(aminomethyl)-3-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134682247
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 133104334
ethyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085618
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-5-methoxy-3-pyridinyl]acetate
CID 133085326
ethyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086121
3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridine-2-carbaldehyde
CID 134672573
3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridin-2-amine
CID 119005302
ethyl 2-[3-(chloromethyl)-6-(difluoromethyl)-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659310
ethyl 2-[2-(aminomethyl)-6-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 133102537
methyl 2-[2-(bromomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668956
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
2-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)pyridin-3-amine
CID 133086334

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134668999) is ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)c(OC(F)(F)F)cc1CN.
What is the InChIKey of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is RTEQZAGBPWFFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F5N2O3/c1-2-21-9(20)4-7-6(5-18)3-8(22-12(15,16)17)10(19-7)11(13)14/h3,11H,2,4-5,18H2,1H3.
What are the key properties of ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(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)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134668999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).