ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate

C10H9F2I2NO2 — CID 134661762

IUPACethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)nc(C(F)F)c1I
InChIInChI=1S/C10H9F2I2NO2/c1-2-17-7(16)4-5-3-6(13)15-9(8(5)14)10(11)12/h3,10H,2,4H2,1H3
InChIKeyKRDZHKLAYMVJIR-UHFFFAOYSA-N
MW466.99 g/mol
LogP3.33
Rot. Bonds4

About ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate

ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate (PubChem CID 134661762) has the molecular formula C10H9F2I2NO2 and a molecular weight of 466.99 g/mol. Its IUPAC name is ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
PubChem CID134661762
Molecular FormulaC10H9F2I2NO2
Molecular Weight466.99 g/mol
Exact Mass466.87
IUPAC Nameethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(I)nc(C(F)F)c1I
InChIInChI=1S/C10H9F2I2NO2/c1-2-17-7(16)4-5-3-6(13)15-9(8(5)14)10(11)12/h3,10H,2,4H2,1H3
InChIKeyKRDZHKLAYMVJIR-UHFFFAOYSA-N
XLogP3.33
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.99
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-(difluoromethyl)-3-iodo-6-methyl-4-pyridinyl]acetate
CID 133101161
ethyl 2-[4-(aminomethyl)-6-(difluoromethyl)-5-iodo-2-pyridinyl]acetate
CID 133100722
ethyl 2-[2-(difluoromethyl)-6-iodo-4-pyridinyl]acetate
CID 134673422
ethyl 2-[5-(difluoromethyl)-2-fluoro-6-iodo-3-pyridinyl]acetate
CID 133105380
ethyl 2-[3-(difluoromethyl)-6-iodo-4-methyl-2-pyridinyl]acetate
CID 133101760
ethyl 2-[6-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134669121
ethyl 2-[6-amino-5-(aminomethyl)-2-(difluoromethyl)-3-pyridinyl]acetate
CID 134664484
ethyl 2-[2-amino-5-(aminomethyl)-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134683900
ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
CID 133105663
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-[6-(difluoromethyl)-2,5-difluoro-3-pyridinyl]acetate
CID 134661756
ethyl 2-[6-(difluoromethyl)-5-hydroxy-2-methyl-3-pyridinyl]acetate
CID 133102899

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate (CID 134661762) is ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate is CCOC(=O)Cc1cc(I)nc(C(F)F)c1I.
What is the InChIKey of ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate?
The InChIKey is KRDZHKLAYMVJIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2I2NO2/c1-2-17-7(16)4-5-3-6(13)15-9(8(5)14)10(11)12/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate?
ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate has a molecular weight of 466.99 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate is sourced from PubChem (CID 134661762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).