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

C11H12F4N2O3 — CID 134677110

IUPACethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(OC(F)(F)F)nc1CN
InChIInChI=1S/C11H12F4N2O3/c1-2-19-10(18)3-6-7(12)4-9(17-8(6)5-16)20-11(13,14)15/h4H,2-3,5,16H2,1H3
InChIKeyYAZAJKHVYXABCM-UHFFFAOYSA-N
MW296.22 g/mol
LogP1.68
Rot. Bonds5

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

ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134677110) has the molecular formula C11H12F4N2O3 and a molecular weight of 296.22 g/mol. Its IUPAC name is ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134677110
Molecular FormulaC11H12F4N2O3
Molecular Weight296.22 g/mol
Exact Mass296.08
IUPAC Nameethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(F)cc(OC(F)(F)F)nc1CN
InChIInChI=1S/C11H12F4N2O3/c1-2-19-10(18)3-6-7(12)4-9(17-8(6)5-16)20-11(13,14)15/h4H,2-3,5,16H2,1H3
InChIKeyYAZAJKHVYXABCM-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-[4-fluoro-3-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134659708
ethyl 2-[2-(bromomethyl)-4-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659026
ethyl 2-[2-fluoro-3-(fluoromethyl)-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665483
methyl 2-[2-(aminomethyl)-4-methoxy-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668160
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[5-amino-2-(aminomethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086160
ethyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086121
ethyl 2-[3-methoxy-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681853
ethyl 2-[3-(chloromethyl)-4-iodo-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681211
ethyl 2-[2-fluoro-4-nitro-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134665024
ethyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085618
2-[3-(aminomethyl)-4-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetic acid
CID 133085515

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134677110) is ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate is CCOC(=O)Cc1c(F)cc(OC(F)(F)F)nc1CN.
What is the InChIKey of ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is YAZAJKHVYXABCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F4N2O3/c1-2-19-10(18)3-6-7(12)4-9(17-8(6)5-16)20-11(13,14)15/h4H,2-3,5,16H2,1H3.
What are the key properties of ethyl 2-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate?
ethyl 2-[2-(aminomethyl)-4-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-[2-(aminomethyl)-4-fluoro-6-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134677110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).