methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate

C8H5F2I2NO2 — CID 134664181

IUPACmethyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(I)c1I
InChIInChI=1S/C8H5F2I2NO2/c1-15-8(14)6-5(12)3(11)2-4(13-6)7(9)10/h2,7H,1H3
InChIKeyOIWYXUDKLNZCEG-UHFFFAOYSA-N
MW438.94 g/mol
LogP3.02
Rot. Bonds2

About methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate

methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate (PubChem CID 134664181) has the molecular formula C8H5F2I2NO2 and a molecular weight of 438.94 g/mol. Its IUPAC name is methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate
PubChem CID134664181
Molecular FormulaC8H5F2I2NO2
Molecular Weight438.94 g/mol
Exact Mass438.84
IUPAC Namemethyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate
SMILESCOC(=O)c1nc(C(F)F)cc(I)c1I
InChIInChI=1S/C8H5F2I2NO2/c1-15-8(14)6-5(12)3(11)2-4(13-6)7(9)10/h2,7H,1H3
InChIKeyOIWYXUDKLNZCEG-UHFFFAOYSA-N
XLogP3.02
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.94
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 6-(difluoromethyl)-3-iodo-4-methoxypyridine-2-carboxylate
CID 133102179
methyl 6-(difluoromethyl)-3-fluoro-5-iodopyridine-2-carboxylate
CID 130080291
methyl 3-bromo-6-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 130069488
methyl 4-amino-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130104973
6-(difluoromethyl)-3,4-diiodo-2-methoxypyridine
CID 130100522
methyl 6-(difluoromethyl)-3-hydroxy-2-iodopyridine-4-carboxylate
CID 130082903
methyl 6-(difluoromethyl)-3-iodo-5-methylpyridine-2-carboxylate
CID 130086271
methyl 4-(aminomethyl)-6-(difluoromethyl)-3-(trifluoromethyl)pyridine-2-carboxylate
CID 133084570
methyl 6-(aminomethyl)-3-(difluoromethyl)-5-iodopyridine-2-carboxylate
CID 133100734
methyl 6-(difluoromethyl)-3-iodo-2-(trifluoromethyl)pyridine-4-carboxylate
CID 133100965
methyl 4-(bromomethyl)-6-(difluoromethyl)-3-hydroxypyridine-2-carboxylate
CID 130084975
methyl 4-chloro-3-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 130075735

Frequently Asked Questions

What is the IUPAC name of methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate?
The IUPAC name of methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate (CID 134664181) is methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate?
The canonical SMILES for methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate is COC(=O)c1nc(C(F)F)cc(I)c1I.
What is the InChIKey of methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate?
The InChIKey is OIWYXUDKLNZCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F2I2NO2/c1-15-8(14)6-5(12)3(11)2-4(13-6)7(9)10/h2,7H,1H3.
What are the key properties of methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate?
methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate has a molecular weight of 438.94 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(difluoromethyl)-3,4-diiodopyridine-2-carboxylate is sourced from PubChem (CID 134664181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).