ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate

C10H9ClF2INO2 — CID 133100484

IUPACethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc(I)c1CCl
InChIInChI=1S/C10H9ClF2INO2/c1-2-17-10(16)7-5(3-11)9(14)15-4-6(7)8(12)13/h4,8H,2-3H2,1H3
InChIKeyFKYFRIYHAJWMHN-UHFFFAOYSA-N
MW375.54 g/mol
LogP3.54
Rot. Bonds4

About ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate

ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate (PubChem CID 133100484) has the molecular formula C10H9ClF2INO2 and a molecular weight of 375.54 g/mol. Its IUPAC name is ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
PubChem CID133100484
Molecular FormulaC10H9ClF2INO2
Molecular Weight375.54 g/mol
Exact Mass374.93
IUPAC Nameethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)cnc(I)c1CCl
InChIInChI=1S/C10H9ClF2INO2/c1-2-17-10(16)7-5(3-11)9(14)15-4-6(7)8(12)13/h4,8H,2-3H2,1H3
InChIKeyFKYFRIYHAJWMHN-UHFFFAOYSA-N
XLogP3.54
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.54
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-bromo-4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 134685855
ethyl 3-amino-4-(chloromethyl)-5-(difluoromethyl)pyridine-2-carboxylate
CID 134684919
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 5-(difluoromethyl)-2-iodo-4-nitropyridine-3-carboxylate
CID 133101586
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444
ethyl 5-(aminomethyl)-4-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100682
ethyl 5-(aminomethyl)-4-(difluoromethyl)-2-iodopyridine-3-carboxylate
CID 133100784
ethyl 4-(aminomethyl)-5-(difluoromethyl)-6-iodopyridine-3-carboxylate
CID 133100691
ethyl 2,4-dibromo-5-(difluoromethyl)pyridine-3-carboxylate
CID 134683196
ethyl 4-chloro-5-(difluoromethyl)-2-methoxypyridine-3-carboxylate
CID 134674054
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 2-bromo-5-(difluoromethyl)-3-methoxypyridine-4-carboxylate
CID 134685048

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate?
The IUPAC name of ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate (CID 133100484) is ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate.
What is the SMILES notation for ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate?
The canonical SMILES for ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate is CCOC(=O)c1c(C(F)F)cnc(I)c1CCl.
What is the InChIKey of ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate?
The InChIKey is FKYFRIYHAJWMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF2INO2/c1-2-17-10(16)7-5(3-11)9(14)15-4-6(7)8(12)13/h4,8H,2-3H2,1H3.
What are the key properties of ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate?
ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate has a molecular weight of 375.54 g/mol, XLogP of 3.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(chloromethyl)-5-(difluoromethyl)-2-iodopyridine-4-carboxylate is sourced from PubChem (CID 133100484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).