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

C11H12F3IN2O3 — CID 134681233

IUPACethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(I)cc(CN)c1OC(F)(F)F
InChIInChI=1S/C11H12F3IN2O3/c1-2-19-9(18)4-7-10(20-11(12,13)14)6(5-16)3-8(15)17-7/h3H,2,4-5,16H2,1H3
InChIKeyCKLNUTGUSCIKTJ-UHFFFAOYSA-N
MW404.13 g/mol
LogP2.15
Rot. Bonds5

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

ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate (PubChem CID 134681233) has the molecular formula C11H12F3IN2O3 and a molecular weight of 404.13 g/mol. Its IUPAC name is ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
PubChem CID134681233
Molecular FormulaC11H12F3IN2O3
Molecular Weight404.13 g/mol
Exact Mass403.98
IUPAC Nameethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(I)cc(CN)c1OC(F)(F)F
InChIInChI=1S/C11H12F3IN2O3/c1-2-19-9(18)4-7-10(20-11(12,13)14)6(5-16)3-8(15)17-7/h3H,2,4-5,16H2,1H3
InChIKeyCKLNUTGUSCIKTJ-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-[6-iodo-4-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134661495
ethyl 2-[6-(aminomethyl)-2-iodo-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134668835
ethyl 2-[3-(aminomethyl)-5-iodo-4-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134666934
ethyl 2-[2-iodo-6-methyl-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659962
ethyl 2-[3-iodo-5-methyl-6-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134665864
ethyl 2-[3-(aminomethyl)-6-(difluoromethyl)-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668999
[6-iodo-3-(trifluoromethoxy)-2-(trifluoromethyl)-4-pyridinyl]methanamine
CID 134666814
ethyl 2-[3-iodo-2-methyl-6-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134659970
ethyl 2-[5-iodo-6-methyl-4-(trifluoromethoxy)-3-pyridinyl]acetate
CID 134662248
ethyl 2-[6-amino-2-(aminomethyl)-5-(trifluoromethoxy)-3-pyridinyl]acetate
CID 133086121
ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
CID 134661762
ethyl 2-[4-iodo-6-methoxy-5-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134679760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate (CID 134681233) is ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(I)cc(CN)c1OC(F)(F)F.
What is the InChIKey of ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
The InChIKey is CKLNUTGUSCIKTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3IN2O3/c1-2-19-9(18)4-7-10(20-11(12,13)14)6(5-16)3-8(15)17-7/h3H,2,4-5,16H2,1H3.
What are the key properties of ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate?
ethyl 2-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-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-[4-(aminomethyl)-6-iodo-3-(trifluoromethoxy)-2-pyridinyl]acetate is sourced from PubChem (CID 134681233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).