methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate

C8H5F3INO2 — CID 130080326

IUPACmethyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(I)c(F)c1C(F)F
InChIInChI=1S/C8H5F3INO2/c1-15-8(14)3-2-13-7(12)5(9)4(3)6(10)11/h2,6H,1H3
InChIKeyHUBJRMWSLGLAHU-UHFFFAOYSA-N
MW331.03 g/mol
LogP2.55
Rot. Bonds2

About methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate

methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate (PubChem CID 130080326) has the molecular formula C8H5F3INO2 and a molecular weight of 331.03 g/mol. Its IUPAC name is methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
PubChem CID130080326
Molecular FormulaC8H5F3INO2
Molecular Weight331.03 g/mol
Exact Mass330.93
IUPAC Namemethyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate
SMILESCOC(=O)c1cnc(I)c(F)c1C(F)F
InChIInChI=1S/C8H5F3INO2/c1-15-8(14)3-2-13-7(12)5(9)4(3)6(10)11/h2,6H,1H3
InChIKeyHUBJRMWSLGLAHU-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 4-(difluoromethyl)-5-fluoro-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133103913
methyl 5-(difluoromethyl)-6-iodo-4-(trifluoromethyl)pyridine-3-carboxylate
CID 133100970
methyl 4-(difluoromethyl)-5-iodo-6-(trifluoromethoxy)pyridine-3-carboxylate
CID 134659266
methyl 4-amino-5-(difluoromethyl)-6-fluoropyridine-3-carboxylate
CID 130104324
methyl 6-cyano-5-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134673866
methyl 5-chloro-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 130073412
methyl 4-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-3-carboxylate
CID 133101747
methyl 5-(difluoromethyl)-4-methoxy-6-methylpyridine-3-carboxylate
CID 133099916
methyl 5-amino-6-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 130104300
methyl 6-(difluoromethyl)-4-iodo-5-methylpyridine-3-carboxylate
CID 130086264
methyl 5-(aminomethyl)-6-bromo-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675414
methyl 5-amino-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 130103653

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate?
The IUPAC name of methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate (CID 130080326) is methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate?
The canonical SMILES for methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate is COC(=O)c1cnc(I)c(F)c1C(F)F.
What is the InChIKey of methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate?
The InChIKey is HUBJRMWSLGLAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5F3INO2/c1-15-8(14)3-2-13-7(12)5(9)4(3)6(10)11/h2,6H,1H3.
What are the key properties of methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate?
methyl 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-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 4-(difluoromethyl)-5-fluoro-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 130080326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).