ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate

C12H9F5N2O2 — CID 133106239

IUPACethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H9F5N2O2/c1-2-21-9(20)4-8-6(5-18)3-7(12(15,16)17)10(19-8)11(13)14/h3,11H,2,4H2,1H3
InChIKeyLLWAPQYNXYWEQB-UHFFFAOYSA-N
MW308.21 g/mol
LogP3.02
Rot. Bonds4

About ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate

ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (PubChem CID 133106239) has the molecular formula C12H9F5N2O2 and a molecular weight of 308.21 g/mol. Its IUPAC name is ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
PubChem CID133106239
Molecular FormulaC12H9F5N2O2
Molecular Weight308.21 g/mol
Exact Mass308.06
IUPAC Nameethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N
InChIInChI=1S/C12H9F5N2O2/c1-2-21-9(20)4-8-6(5-18)3-7(12(15,16)17)10(19-8)11(13)14/h3,11H,2,4H2,1H3
InChIKeyLLWAPQYNXYWEQB-UHFFFAOYSA-N
XLogP3.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-[2-cyano-4-methyl-5-(trifluoromethyl)phenyl]acetate
CID 134632215
ethyl 2-[5-(aminomethyl)-2-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654912
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133107798
ethyl 2-[4-bromo-5-cyano-2-(trifluoromethyl)phenyl]acetate
CID 134652732
ethyl 2-[3-cyano-4-(trifluoromethyl)phenyl]acetate
CID 134654120
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 5-cyano-6-(difluoromethyl)-4-(trifluoromethyl)pyridine-2-carboxylate
CID 133106979
ethyl 2-[3-cyano-5-(difluoromethyl)-4-(trifluoromethyl)phenyl]acetate
CID 134654811

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate (CID 133106239) is ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)c(C(F)(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
The InChIKey is LLWAPQYNXYWEQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F5N2O2/c1-2-21-9(20)4-8-6(5-18)3-7(12(15,16)17)10(19-8)11(13)14/h3,11H,2,4H2,1H3.
What are the key properties of ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate has a molecular weight of 308.21 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 133106239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).