methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate

C8H5BrF2INO2 — CID 134684442

IUPACmethyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)cnc(C(F)F)c1I
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)4-3(9)2-13-6(5(4)12)7(10)11/h2,7H,1H3
InChIKeyWDFPTIFZQHVVBW-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.17
Rot. Bonds2

About methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate

methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate (PubChem CID 134684442) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
PubChem CID134684442
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Namemethyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(Br)cnc(C(F)F)c1I
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)4-3(9)2-13-6(5(4)12)7(10)11/h2,7H,1H3
InChIKeyWDFPTIFZQHVVBW-UHFFFAOYSA-N
XLogP3.17
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.94
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-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 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286
methyl 2-(aminomethyl)-5-bromo-3-(difluoromethyl)pyridine-4-carboxylate
CID 134675412
methyl 3-(aminomethyl)-2-(difluoromethyl)-5-iodopyridine-4-carboxylate
CID 133100847
methyl 4-bromo-2-(difluoromethyl)pyridine-3-carboxylate
CID 130095251
2-[5-bromo-2-(difluoromethyl)-3-iodo-4-pyridinyl]acetic acid
CID 130068482
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
CID 130087629
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
CID 130080332
methyl 2-(difluoromethyl)-5-fluoro-3-methylpyridine-4-carboxylate
CID 133105275
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 2-(difluoromethyl)-5-fluoro-3-methoxypyridine-4-carboxylate
CID 133105622

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The IUPAC name of methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate (CID 134684442) is methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate is COC(=O)c1c(Br)cnc(C(F)F)c1I.
What is the InChIKey of methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate?
The InChIKey is WDFPTIFZQHVVBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c1-15-8(14)4-3(9)2-13-6(5(4)12)7(10)11/h2,7H,1H3.
What are the key properties of methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate?
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate has a molecular weight of 391.94 g/mol, XLogP of 3.17, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate is sourced from PubChem (CID 134684442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).