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

C11H9ClF2N2O2 — CID 171029622

IUPACethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(Cl)cc1C#N
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(12)10(16-8)11(13)14/h3,11H,2,4H2,1H3
InChIKeyUNEPECHRIPTRSE-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.65
Rot. Bonds4

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

ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate (PubChem CID 171029622) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
PubChem CID171029622
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
SMILESCCOC(=O)Cc1nc(C(F)F)c(Cl)cc1C#N
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(12)10(16-8)11(13)14/h3,11H,2,4H2,1H3
InChIKeyUNEPECHRIPTRSE-UHFFFAOYSA-N
XLogP2.65
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 ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106239
ethyl 2-[3-cyano-5-(difluoromethyl)-6-fluoro-2-pyridinyl]acetate
CID 134686580
ethyl 2-[3-chloro-6-(difluoromethyl)-5-fluoro-2-pyridinyl]acetate
CID 171029636
ethyl 2-[5-cyano-2-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 133091237
ethyl 2-(4,5-dichloro-2-cyanophenyl)acetate
CID 134654059
ethyl 2-[4-cyano-6-(difluoromethyl)-3-methoxy-2-pyridinyl]acetate
CID 133107798
ethyl 2-[5-chloro-6-(difluoromethyl)-2-nitro-3-pyridinyl]acetate
CID 134667820
ethyl 2-(3-cyano-5-fluoro-2-pyridinyl)acetate
CID 133097544
ethyl 2-[4-cyano-2-(difluoromethyl)-5-ethylphenyl]acetate
CID 134614503
methyl 2-[5-(bromomethyl)-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate
CID 133107532
ethyl 2-[5-chloro-3-cyano-2-(difluoromethoxy)phenyl]acetate
CID 134653116
methyl 2-[3-cyano-6-(difluoromethyl)-5-(trifluoromethyl)-2-pyridinyl]acetate
CID 133106301

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate (CID 171029622) is ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate is CCOC(=O)Cc1nc(C(F)F)c(Cl)cc1C#N.
What is the InChIKey of ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
The InChIKey is UNEPECHRIPTRSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-8-6(5-15)3-7(12)10(16-8)11(13)14/h3,11H,2,4H2,1H3.
What are the key properties of ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate?
ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate has a molecular weight of 274.65 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-chloro-3-cyano-6-(difluoromethyl)-2-pyridinyl]acetate is sourced from PubChem (CID 171029622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).