ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate

C12H12F2N2O3 — CID 133107798

IUPACethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(C#N)c1OC
InChIInChI=1S/C12H12F2N2O3/c1-3-19-10(17)5-8-11(18-2)7(6-15)4-9(16-8)12(13)14/h4,12H,3,5H2,1-2H3
InChIKeyGPNDIILHUIPQJW-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate

ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate (PubChem CID 133107798) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
PubChem CID133107798
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Nameethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)cc(C#N)c1OC
InChIInChI=1S/C12H12F2N2O3/c1-3-19-10(17)5-8-11(18-2)7(6-15)4-9(16-8)12(13)14/h4,12H,3,5H2,1-2H3
InChIKeyGPNDIILHUIPQJW-UHFFFAOYSA-N
XLogP2.01
TPSA72.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.23
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2-(bromomethyl)-3-cyano-6-(difluoromethyl)-4-pyridinyl]acetate
CID 133106708
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-[6-amino-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134683798
ethyl 2-[2-chloro-6-(difluoromethyl)-3-methoxy-4-pyridinyl]acetate
CID 134674935
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
ethyl 2-[6-chloro-4-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 134669651
ethyl 2-[3-chloro-6-(difluoromethyl)-4-fluoro-2-pyridinyl]acetate
CID 134674966
ethyl 2-[4-amino-3-chloro-6-(difluoromethyl)-2-pyridinyl]acetate
CID 134683959
6-(difluoromethyl)-2-fluoro-3-methoxypyridine-4-carbonitrile
CID 118828015
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate (CID 133107798) is ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)cc(C#N)c1OC.
What is the InChIKey of ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
The InChIKey is GPNDIILHUIPQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-3-19-10(17)5-8-11(18-2)7(6-15)4-9(16-8)12(13)14/h4,12H,3,5H2,1-2H3.
What are the key properties of ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate?
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate has a molecular weight of 270.23 g/mol, XLogP of 2.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 133107798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).