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

C11H9F3N2O2 — CID 134686580

IUPACethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(F)c(C(F)F)cc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(10(12)13)11(14)16-8/h3,10H,2,4H2,1H3
InChIKeySXZIYEKNZOBNTO-UHFFFAOYSA-N
MW258.20 g/mol
LogP2.14
Rot. Bonds4

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

ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate (PubChem CID 134686580) has the molecular formula C11H9F3N2O2 and a molecular weight of 258.20 g/mol. Its IUPAC name is ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
PubChem CID134686580
Molecular FormulaC11H9F3N2O2
Molecular Weight258.20 g/mol
Exact Mass258.06
IUPAC Nameethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(F)c(C(F)F)cc1C#N
InChIInChI=1S/C11H9F3N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(10(12)13)11(14)16-8/h3,10H,2,4H2,1H3
InChIKeySXZIYEKNZOBNTO-UHFFFAOYSA-N
XLogP2.14
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.20
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 171029622
ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
ethyl 2-[4-cyano-2-(difluoromethyl)-5-iodophenyl]acetate
CID 134655241
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
ethyl 2-(3-cyano-5-fluoro-2-pyridinyl)acetate
CID 133097544
ethyl 2-[2-cyano-4-(difluoromethyl)-5-methoxyphenyl]acetate
CID 134654815
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133107798
ethyl 2-[2-cyano-5-(difluoromethyl)-4-hydroxyphenyl]acetate
CID 134654491
ethyl 2-[4-cyano-2-(difluoromethyl)-5-formylphenyl]acetate
CID 134654019
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate (CID 134686580) is ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate is CCOC(=O)Cc1nc(F)c(C(F)F)cc1C#N.
What is the InChIKey of ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
The InChIKey is SXZIYEKNZOBNTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(10(12)13)11(14)16-8/h3,10H,2,4H2,1H3.
What are the key properties of ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate?
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate has a molecular weight of 258.20 g/mol, XLogP of 2.14, 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-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate is sourced from PubChem (CID 134686580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).