ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate

C10H10F4N2O3 — CID 134664905

IUPACethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(F)nc1CN
InChIInChI=1S/C10H10F4N2O3/c1-2-18-9(17)8-5(4-15)16-7(11)3-6(8)19-10(12,13)14/h3H,2,4,15H2,1H3
InChIKeyROCZOLBZCHIZBE-UHFFFAOYSA-N
MW282.19 g/mol
LogP1.75
Rot. Bonds4

About ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate

ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate (PubChem CID 134664905) has the molecular formula C10H10F4N2O3 and a molecular weight of 282.19 g/mol. Its IUPAC name is ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
PubChem CID134664905
Molecular FormulaC10H10F4N2O3
Molecular Weight282.19 g/mol
Exact Mass282.06
IUPAC Nameethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate
SMILESCCOC(=O)c1c(OC(F)(F)F)cc(F)nc1CN
InChIInChI=1S/C10H10F4N2O3/c1-2-18-9(17)8-5(4-15)16-7(11)3-6(8)19-10(12,13)14/h3H,2,4,15H2,1H3
InChIKeyROCZOLBZCHIZBE-UHFFFAOYSA-N
XLogP1.75
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.19
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-fluoro-2-nitro-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659773
ethyl 6-(bromomethyl)-2-methoxy-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134675576
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
ethyl 2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 133085466
ethyl 2-(aminomethyl)-6-methoxy-5-(trifluoromethoxy)pyridine-3-carboxylate
CID 134668134
ethyl 6-(chloromethyl)-4-methoxy-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134681855
6-fluoro-2-(fluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylic acid
CID 134680955
ethyl 2-[2-(aminomethyl)-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133085618
ethyl 6-(aminomethyl)-4-(difluoromethyl)-2-(trifluoromethoxy)pyridine-3-carboxylate
CID 134663608
ethyl 2-amino-6-cyano-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 133096441
ethyl 2-methoxy-6-(trifluoromethoxy)benzoate
CID 170997101
ethyl 4-methoxy-2-(trifluoromethoxy)-6-(trifluoromethyl)pyridine-3-carboxylate
CID 134680122

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The IUPAC name of ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate (CID 134664905) is ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate is CCOC(=O)c1c(OC(F)(F)F)cc(F)nc1CN.
What is the InChIKey of ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
The InChIKey is ROCZOLBZCHIZBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F4N2O3/c1-2-18-9(17)8-5(4-15)16-7(11)3-6(8)19-10(12,13)14/h3H,2,4,15H2,1H3.
What are the key properties of ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate?
ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate has a molecular weight of 282.19 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(aminomethyl)-6-fluoro-4-(trifluoromethoxy)pyridine-3-carboxylate is sourced from PubChem (CID 134664905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).