ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate

C9H7F3INO2 — CID 133105663

IUPACethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(F)cc(I)nc1C(F)F
InChIInChI=1S/C9H7F3INO2/c1-2-16-9(15)6-4(10)3-5(13)14-7(6)8(11)12/h3,8H,2H2,1H3
InChIKeyKSSZWLQEAMDGIR-UHFFFAOYSA-N
MW345.06 g/mol
LogP2.94
Rot. Bonds3

About ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate

ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate (PubChem CID 133105663) has the molecular formula C9H7F3INO2 and a molecular weight of 345.06 g/mol. Its IUPAC name is ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
PubChem CID133105663
Molecular FormulaC9H7F3INO2
Molecular Weight345.06 g/mol
Exact Mass344.95
IUPAC Nameethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate
SMILESCCOC(=O)c1c(F)cc(I)nc1C(F)F
InChIInChI=1S/C9H7F3INO2/c1-2-16-9(15)6-4(10)3-5(13)14-7(6)8(11)12/h3,8H,2H2,1H3
InChIKeyKSSZWLQEAMDGIR-UHFFFAOYSA-N
XLogP2.94
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.06
LogP ≤ 52.94
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

ethyl 6-chloro-2-(difluoromethyl)-4-fluoropyridine-3-carboxylate
CID 134662492
ethyl 2-(difluoromethyl)-6-fluoro-4-methylpyridine-3-carboxylate
CID 133104874
ethyl 4-(difluoromethyl)-6-iodo-2-methylpyridine-3-carboxylate
CID 133101387
ethyl 6-(difluoromethyl)-5-fluoro-2-iodopyridine-3-carboxylate
CID 133106006
ethyl 2-[2-(difluoromethyl)-3,6-diiodo-4-pyridinyl]acetate
CID 134661762
ethyl 4,6-diamino-2-(difluoromethyl)pyridine-3-carboxylate
CID 134684313
methyl 2-(difluoromethyl)-6-iodo-4-methylpyridine-3-carboxylate
CID 130086278
ethyl 6-(difluoromethyl)-4-fluoro-5-methylpyridine-2-carboxylate
CID 133105058
ethyl 6-(difluoromethyl)-4,5-difluoropyridine-2-carboxylate
CID 134677164
ethyl 6-amino-4-(bromomethyl)-2-(difluoromethyl)pyridine-3-carboxylate
CID 134683777
ethyl 6-(aminomethyl)-2-(difluoromethyl)-4-(trifluoromethoxy)pyridine-3-carboxylate
CID 134683031
ethyl 4-bromo-2-(difluoromethyl)-6-methoxypyridine-3-carboxylate
CID 134675839

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate?
The IUPAC name of ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate (CID 133105663) is ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate.
What is the SMILES notation for ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate?
The canonical SMILES for ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate is CCOC(=O)c1c(F)cc(I)nc1C(F)F.
What is the InChIKey of ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate?
The InChIKey is KSSZWLQEAMDGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7F3INO2/c1-2-16-9(15)6-4(10)3-5(13)14-7(6)8(11)12/h3,8H,2H2,1H3.
What are the key properties of ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate?
ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate has a molecular weight of 345.06 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(difluoromethyl)-4-fluoro-6-iodopyridine-3-carboxylate is sourced from PubChem (CID 133105663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).