ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate

C11H9ClF2N2O2 — CID 133107217

IUPACethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)cc(CCl)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)6(4-12)3-7(5-15)16-9/h3,10H,2,4H2,1H3
InChIKeyLRUYUDFZHIJMDZ-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.81
Rot. Bonds4

About ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate

ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 133107217) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
PubChem CID133107217
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(C#N)cc(CCl)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)6(4-12)3-7(5-15)16-9/h3,10H,2,4H2,1H3
InChIKeyLRUYUDFZHIJMDZ-UHFFFAOYSA-N
XLogP2.81
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.65
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-cyano-3-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106970
4-(chloromethyl)-5-(difluoromethyl)-6-methylpyridine-2-carbonitrile
CID 130078289
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107022
ethyl 2-[6-cyano-3-(difluoromethyl)-2-fluoro-4-pyridinyl]acetate
CID 171029685
ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 133106560
methyl 6-cyano-3-(difluoromethyl)-4-methylpyridine-2-carboxylate
CID 133107578
methyl 4-(chloromethyl)-3-(difluoromethyl)-6-methylpyridine-2-carboxylate
CID 130090590
ethyl 6-chloro-2-cyano-3-(difluoromethyl)pyridine-4-carboxylate
CID 134662523
ethyl 6-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 3-bromo-5-(chloromethyl)-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685236
ethyl 5-(chloromethyl)-3-(difluoromethyl)-6-fluoropyridine-2-carboxylate
CID 133103819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate (CID 133107217) is ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(C#N)cc(CCl)c1C(F)F.
What is the InChIKey of ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is LRUYUDFZHIJMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(10(13)14)6(4-12)3-7(5-15)16-9/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate?
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate has a molecular weight of 274.65 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133107217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).