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

C8H5F3INO2 — CID 130080332

IUPACmethyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(F)c1I
InChIInChI=1S/C8H5F3INO2/c1-15-8(14)4-3(6(9)10)2-13-7(11)5(4)12/h2,6H,1H3
InChIKeyDLINKQMYPMFWHB-UHFFFAOYSA-N
MW331.03 g/mol
LogP2.55
Rot. Bonds2

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

methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate (PubChem CID 130080332) has the molecular formula C8H5F3INO2 and a molecular weight of 331.03 g/mol. Its IUPAC name is methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
PubChem CID130080332
Molecular FormulaC8H5F3INO2
Molecular Weight331.03 g/mol
Exact Mass330.93
IUPAC Namemethyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate
SMILESCOC(=O)c1c(C(F)F)cnc(F)c1I
InChIInChI=1S/C8H5F3INO2/c1-15-8(14)4-3(6(9)10)2-13-7(11)5(4)12/h2,6H,1H3
InChIKeyDLINKQMYPMFWHB-UHFFFAOYSA-N
XLogP2.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 52.55
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 2-(bromomethyl)-5-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 130087266
methyl 2-bromo-5-(difluoromethyl)-3-fluoropyridine-4-carboxylate
CID 130109765
methyl 5-(difluoromethyl)-3-hydroxy-2-methylpyridine-4-carboxylate
CID 130083999
methyl 5-(difluoromethyl)-3-hydroxy-2-methoxypyridine-4-carboxylate
CID 133103370
methyl 2-amino-5-(difluoromethyl)-3-methylpyridine-4-carboxylate
CID 130106593
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133099981
methyl 4-bromo-5-(difluoromethyl)-3-iodopyridine-2-carboxylate
CID 134667411
methyl 2-(difluoromethyl)-4-fluoro-5-iodopyridine-3-carboxylate
CID 130080286
methyl 5-chloro-3-(difluoromethyl)-2-fluoropyridine-4-carboxylate
CID 134685177
methyl 2,4-diamino-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683512
methyl 5-(difluoromethyl)-2-iodo-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134661548
methyl 5-bromo-2-(difluoromethyl)-3-iodopyridine-4-carboxylate
CID 134684442

Frequently Asked Questions

What is the IUPAC name of methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate?
The IUPAC name of methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate (CID 130080332) is methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate.
What is the SMILES notation for methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate?
The canonical SMILES for methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate is COC(=O)c1c(C(F)F)cnc(F)c1I.
What is the InChIKey of methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate?
The InChIKey is DLINKQMYPMFWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO2/c1-15-8(14)4-3(6(9)10)2-13-7(11)5(4)12/h2,6H,1H3.
What are the key properties of methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate?
methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate has a molecular weight of 331.03 g/mol, XLogP of 2.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(difluoromethyl)-2-fluoro-3-iodopyridine-4-carboxylate is sourced from PubChem (CID 130080332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).