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

C11H9ClF2N2O2 — CID 134685788

IUPACethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(Cl)nc1C#N
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-6-3-7(11(13)14)10(12)16-8(6)5-15/h3,11H,2,4H2,1H3
InChIKeyPZVONSBPVTUDJM-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.65
Rot. Bonds4

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

ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (PubChem CID 134685788) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
PubChem CID134685788
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
SMILESCCOC(=O)Cc1cc(C(F)F)c(Cl)nc1C#N
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-6-3-7(11(13)14)10(12)16-8(6)5-15/h3,11H,2,4H2,1H3
InChIKeyPZVONSBPVTUDJM-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

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134685014
ethyl 2-[6-chloro-5-(difluoromethyl)-2-methyl-3-pyridinyl]acetate
CID 134674085
ethyl 2-[2-cyano-6-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 134686578
ethyl 2-[5-(aminomethyl)-6-cyano-3-(difluoromethyl)-2-pyridinyl]acetate
CID 133106905
ethyl 2-[5-chloro-6-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 171029621
ethyl 2-[2-cyano-6-(difluoromethyl)-5-iodo-3-pyridinyl]acetate
CID 134674384
ethyl 2-[6-cyano-5-(difluoromethyl)-3-hydroxy-2-pyridinyl]acetate
CID 134672370
ethyl 2-[2-cyano-6-(difluoromethyl)-5-nitro-3-pyridinyl]acetate
CID 134671091
ethyl 2-[2-cyano-6-(difluoromethyl)-3-methyl-4-pyridinyl]acetate
CID 134684145
ethyl 2-[2-chloro-4-(difluoromethyl)-6-fluoro-3-pyridinyl]acetate
CID 134661969
ethyl 2-[2-cyano-4-(difluoromethyl)-6-nitro-3-pyridinyl]acetate
CID 134671082
methyl 2-[2-cyano-5-(difluoromethyl)-6-iodo-3-pyridinyl]acetate
CID 134675477

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The IUPAC name of ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate (CID 134685788) is ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is CCOC(=O)Cc1cc(C(F)F)c(Cl)nc1C#N.
What is the InChIKey of ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
The InChIKey is PZVONSBPVTUDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-9(17)4-6-3-7(11(13)14)10(12)16-8(6)5-15/h3,11H,2,4H2,1H3.
What are the key properties of ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate?
ethyl 2-[6-chloro-2-cyano-5-(difluoromethyl)-3-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-[6-chloro-2-cyano-5-(difluoromethyl)-3-pyridinyl]acetate is sourced from PubChem (CID 134685788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).