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

C11H9ClF2N2O2 — CID 133106560

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

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

ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate (PubChem CID 133106560) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
PubChem CID133106560
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
SMILESCCOC(=O)c1nc(CCl)cc(C(F)F)c1C#N
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(5-15)7(10(13)14)3-6(4-12)16-9/h3,10H,2,4H2,1H3
InChIKeyVTJSBGFNEJMTLK-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-chloro-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134674106
ethyl 4-chloro-3-cyano-6-(difluoromethyl)pyridine-2-carboxylate
CID 134685877
ethyl 3-(chloromethyl)-4-cyano-5-(difluoromethyl)benzoate
CID 134651184
ethyl 6-cyano-5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 134685934
ethyl 6-amino-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134664578
ethyl 2-amino-6-(chloromethyl)-4-(difluoromethyl)pyridine-3-carboxylate
CID 134675365
ethyl 5-cyano-4-(difluoromethyl)-6-iodopyridine-2-carboxylate
CID 134684272
ethyl 5-cyano-4-(difluoromethyl)-6-methoxypyridine-2-carboxylate
CID 134685121
ethyl 3-bromo-4-cyano-5-(difluoromethyl)pyridine-2-carboxylate
CID 134677909
ethyl 4-(chloromethyl)-6-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107217
ethyl 5-(chloromethyl)-4-cyano-3-(difluoromethyl)pyridine-2-carboxylate
CID 133107206
ethyl 2-(chloromethyl)-6-cyano-4-(difluoromethyl)pyridine-3-carboxylate
CID 133107022

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate?
The IUPAC name of ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate (CID 133106560) is ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate.
What is the SMILES notation for ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate?
The canonical SMILES for ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate is CCOC(=O)c1nc(CCl)cc(C(F)F)c1C#N.
What is the InChIKey of ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate?
The InChIKey is VTJSBGFNEJMTLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-11(17)9-8(5-15)7(10(13)14)3-6(4-12)16-9/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate?
ethyl 6-(chloromethyl)-3-cyano-4-(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 6-(chloromethyl)-3-cyano-4-(difluoromethyl)pyridine-2-carboxylate is sourced from PubChem (CID 133106560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).