ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate

C12H12F2N2O3 — CID 134685984

IUPACethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC)c(C(F)F)c1C#N
InChIInChI=1S/C12H12F2N2O3/c1-3-19-10(17)4-8-7(5-15)11(12(13)14)9(18-2)6-16-8/h6,12H,3-4H2,1-2H3
InChIKeyQQMGWIBHIHTIJF-UHFFFAOYSA-N
MW270.23 g/mol
LogP2.01
Rot. Bonds5

About ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate

ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (PubChem CID 134685984) has the molecular formula C12H12F2N2O3 and a molecular weight of 270.23 g/mol. Its IUPAC name is ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
PubChem CID134685984
Molecular FormulaC12H12F2N2O3
Molecular Weight270.23 g/mol
Exact Mass270.08
IUPAC Nameethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1ncc(OC)c(C(F)F)c1C#N
InChIInChI=1S/C12H12F2N2O3/c1-3-19-10(17)4-8-7(5-15)11(12(13)14)9(18-2)6-16-8/h6,12H,3-4H2,1-2H3
InChIKeyQQMGWIBHIHTIJF-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-[4-(difluoromethyl)-5-methoxy-3-(trifluoromethoxy)-2-pyridinyl]acetate
CID 134668665
ethyl 2-[3-cyano-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetate
CID 134686324
ethyl 2-[4-(difluoromethyl)-5-methoxy-2-methyl-3-pyridinyl]acetate
CID 133100321
ethyl 2-[4-(aminomethyl)-3-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate
CID 133085357
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134674392
methyl 2-[3-cyano-4-(difluoromethyl)-5-methyl-2-pyridinyl]acetate
CID 133107695
methyl 2-[5-amino-3-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 133087324
ethyl 2-[3-cyano-2-(difluoromethyl)-4-methoxyphenyl]acetate
CID 134654817
ethyl 2-[6-(chloromethyl)-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106349
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 4-cyano-3-(difluoromethyl)-5-methoxypyridine-2-carboxylate
CID 134685125
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate (CID 134685984) is ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is CCOC(=O)Cc1ncc(OC)c(C(F)F)c1C#N.
What is the InChIKey of ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
The InChIKey is QQMGWIBHIHTIJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O3/c1-3-19-10(17)4-8-7(5-15)11(12(13)14)9(18-2)6-16-8/h6,12H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate?
ethyl 2-[3-cyano-4-(difluoromethyl)-5-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-[3-cyano-4-(difluoromethyl)-5-methoxy-2-pyridinyl]acetate is sourced from PubChem (CID 134685984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).