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

C11H12F3IN2O3 — CID 134668835

IUPACethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)nc(I)c1OC(F)(F)F
InChIInChI=1S/C11H12F3IN2O3/c1-2-19-8(18)4-6-3-7(5-16)17-10(15)9(6)20-11(12,13)14/h3H,2,4-5,16H2,1H3
InChIKeyBSRZKWJHVIUTFP-UHFFFAOYSA-N
MW404.13 g/mol
LogP2.15
Rot. Bonds5

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

ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate (PubChem CID 134668835) has the molecular formula C11H12F3IN2O3 and a molecular weight of 404.13 g/mol. Its IUPAC name is ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
PubChem CID134668835
Molecular FormulaC11H12F3IN2O3
Molecular Weight404.13 g/mol
Exact Mass403.98
IUPAC Nameethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(CN)nc(I)c1OC(F)(F)F
InChIInChI=1S/C11H12F3IN2O3/c1-2-19-8(18)4-6-3-7(5-16)17-10(15)9(6)20-11(12,13)14/h3H,2,4-5,16H2,1H3
InChIKeyBSRZKWJHVIUTFP-UHFFFAOYSA-N
XLogP2.15
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659962
ethyl 2-[2-iodo-6-methoxy-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134664656
ethyl 2-[6-(aminomethyl)-3-hydroxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659001
ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134681233
ethyl 2-[6-(fluoromethyl)-3-methoxy-2-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134662016
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760
ethyl 2-[4-iodo-6-methyl-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134659980
ethyl 2-[5-(fluoromethyl)-2-iodo-6-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134681321
ethyl 2-[6-iodo-4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134661495
ethyl 2-[5-amino-4-(aminomethyl)-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 133086133

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate (CID 134668835) is ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate is CCOC(=O)Cc1cc(CN)nc(I)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate?
The InChIKey is BSRZKWJHVIUTFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2O3/c1-2-19-8(18)4-6-3-7(5-16)17-10(15)9(6)20-11(12,13)14/h3H,2,4-5,16H2,1H3.
What are the key properties of ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate?
ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate has a molecular weight of 404.13 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate is sourced from PubChem (CID 134668835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).