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

C11H13F3N2O4 — CID 134668868

IUPACmethyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1CN
InChIInChI=1S/C11H13F3N2O4/c1-18-9(17)3-6-7(4-15)8(20-11(12,13)14)5-16-10(6)19-2/h5H,3-4,15H2,1-2H3
InChIKeyIXGYRHHEYYXNCN-UHFFFAOYSA-N
MW294.23 g/mol
LogP1.16
Rot. Bonds5

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

methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (PubChem CID 134668868) has the molecular formula C11H13F3N2O4 and a molecular weight of 294.23 g/mol. Its IUPAC name is methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
PubChem CID134668868
Molecular FormulaC11H13F3N2O4
Molecular Weight294.23 g/mol
Exact Mass294.08
IUPAC Namemethyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
SMILESCOC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1CN
InChIInChI=1S/C11H13F3N2O4/c1-18-9(17)3-6-7(4-15)8(20-11(12,13)14)5-16-10(6)19-2/h5H,3-4,15H2,1-2H3
InChIKeyIXGYRHHEYYXNCN-UHFFFAOYSA-N
XLogP1.16
TPSA83.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.23
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[3-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134665613
ethyl 2-[4-iodo-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134661506
methyl 2-[4-(aminomethyl)-5-(difluoromethyl)-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134682211
methyl 2-[2-(bromomethyl)-3-methoxy-5-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134669365
methyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660761
methyl 2-[2-(difluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134664978
methyl 2-[6-amino-2-(aminomethyl)-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086083
methyl 2-[2-(fluoromethyl)-4-iodo-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681457
methyl 2-[2-methoxy-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134660556
methyl 2-[5-(aminomethyl)-6-iodo-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134668820
methyl 2-[2-iodo-5-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134661473
methyl 2-[5-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The IUPAC name of methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate (CID 134668868) is methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate.
What is the SMILES notation for methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The canonical SMILES for methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is COC(=O)Cc1c(OC)ncc(OC(F)(F)F)c1CN.
What is the InChIKey of methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
The InChIKey is IXGYRHHEYYXNCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O4/c1-18-9(17)3-6-7(4-15)8(20-11(12,13)14)5-16-10(6)19-2/h5H,3-4,15H2,1-2H3.
What are the key properties of methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate?
methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate has a molecular weight of 294.23 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(aminomethyl)-2-methoxy-5-(trifluoromethoxy)-3-pyridinyl]acetate is sourced from PubChem (CID 134668868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).