methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate

C8H5BrF2INO2 — CID 134675061

IUPACmethyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(I)nc1C(F)F
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)3-2-4(9)7(12)13-5(3)6(10)11/h2,6H,1H3
InChIKeyWBPHEEPWLOFBOX-UHFFFAOYSA-N
MW391.94 g/mol
LogP3.17
Rot. Bonds2

About methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate

methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate (PubChem CID 134675061) has the molecular formula C8H5BrF2INO2 and a molecular weight of 391.94 g/mol. Its IUPAC name is methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
PubChem CID134675061
Molecular FormulaC8H5BrF2INO2
Molecular Weight391.94 g/mol
Exact Mass390.85
IUPAC Namemethyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cc(Br)c(I)nc1C(F)F
InChIInChI=1S/C8H5BrF2INO2/c1-15-8(14)3-2-4(9)7(12)13-5(3)6(10)11/h2,6H,1H3
InChIKeyWBPHEEPWLOFBOX-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': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 5-(aminomethyl)-6-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100242
methyl 5,6-dichloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130099415
methyl 6-(bromomethyl)-2-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 130084949
methyl 2-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133102502
methyl 6-amino-2-(difluoromethyl)-5-hydroxypyridine-3-carboxylate
CID 130104947
methyl 5-chloro-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134674426
methyl 6-(bromomethyl)-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 130075354
ethyl 2-(difluoromethyl)-6-iodo-5-methoxypyridine-3-carboxylate
CID 133101859
methyl 4-bromo-2-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 130069477
methyl 6-(difluoromethyl)-3-fluoro-5-iodopyridine-2-carboxylate
CID 130080291
methyl 6-(difluoromethyl)-3-hydroxy-2-iodopyridine-4-carboxylate
CID 130082903
methyl 6-(difluoromethyl)-3-iodo-5-methylpyridine-2-carboxylate
CID 130086271

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The IUPAC name of methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate (CID 134675061) is methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate is COC(=O)c1cc(Br)c(I)nc1C(F)F.
What is the InChIKey of methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
The InChIKey is WBPHEEPWLOFBOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF2INO2/c1-15-8(14)3-2-4(9)7(12)13-5(3)6(10)11/h2,6H,1H3.
What are the key properties of methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-carboxylate?
methyl 5-bromo-2-(difluoromethyl)-6-iodopyridine-3-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)-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 134675061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).