ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate

C10H9Cl2F2NO2 — CID 134674227

IUPACethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c(Cl)c1CCl
InChIInChI=1S/C10H9Cl2F2NO2/c1-2-17-10(16)6-4-15-8(9(13)14)7(12)5(6)3-11/h4,9H,2-3H2,1H3
InChIKeyYKDTUNWGJPJMBJ-UHFFFAOYSA-N
MW284.09 g/mol
LogP3.59
Rot. Bonds4

About ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate

ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 134674227) has the molecular formula C10H9Cl2F2NO2 and a molecular weight of 284.09 g/mol. Its IUPAC name is ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
PubChem CID134674227
Molecular FormulaC10H9Cl2F2NO2
Molecular Weight284.09 g/mol
Exact Mass283.00
IUPAC Nameethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(C(F)F)c(Cl)c1CCl
InChIInChI=1S/C10H9Cl2F2NO2/c1-2-17-10(16)6-4-15-8(9(13)14)7(12)5(6)3-11/h4,9H,2-3H2,1H3
InChIKeyYKDTUNWGJPJMBJ-UHFFFAOYSA-N
XLogP3.59
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.09
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-chloro-4-cyano-6-(difluoromethyl)pyridine-3-carboxylate
CID 134674110
ethyl 4-(chloromethyl)-5-(difluoromethyl)pyridine-3-carboxylate
CID 130098444
ethyl 4-chloro-5-(difluoromethyl)-6-methylpyridine-3-carboxylate
CID 134669516
ethyl 4-chloro-6-(difluoromethyl)pyridine-3-carboxylate
CID 133088345
ethyl 2-[4,5-dichloro-6-(difluoromethyl)-3-pyridinyl]acetate
CID 134676981
methyl 4-(chloromethyl)-6-(difluoromethyl)-5-iodopyridine-3-carboxylate
CID 130087629
ethyl 4-bromo-6-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134674253
ethyl 5-amino-4-chloro-2-(difluoromethyl)pyridine-3-carboxylate
CID 134673659
ethyl 4-chloro-2-(difluoromethyl)-5-fluoropyridine-3-carboxylate
CID 134672013
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685610
ethyl 2-[4-(chloromethyl)-2-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104227
ethyl 6-(difluoromethyl)-5-hydroxy-4-methoxypyridine-3-carboxylate
CID 133103473

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate (CID 134674227) is ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cnc(C(F)F)c(Cl)c1CCl.
What is the InChIKey of ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is YKDTUNWGJPJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Cl2F2NO2/c1-2-17-10(16)6-4-15-8(9(13)14)7(12)5(6)3-11/h4,9H,2-3H2,1H3.
What are the key properties of ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate?
ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 284.09 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-4-(chloromethyl)-6-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 134674227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).