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

C11H9ClF2N2O2 — CID 134676476

IUPACethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(Cl)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(12)9(7)11(13)14/h5,11H,2-3H2,1H3
InChIKeyKXHLPFQIZVGWIO-UHFFFAOYSA-N
MW274.65 g/mol
LogP2.65
Rot. Bonds4

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

ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 134676476) has the molecular formula C11H9ClF2N2O2 and a molecular weight of 274.65 g/mol. Its IUPAC name is ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID134676476
Molecular FormulaC11H9ClF2N2O2
Molecular Weight274.65 g/mol
Exact Mass274.03
IUPAC Nameethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C#N)cnc(Cl)c1C(F)F
InChIInChI=1S/C11H9ClF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(12)9(7)11(13)14/h5,11H,2-3H2,1H3
InChIKeyKXHLPFQIZVGWIO-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-[3-bromo-5-cyano-2-(difluoromethyl)-4-pyridinyl]acetate
CID 171029566
ethyl 2-[6-chloro-5-(difluoromethyl)-4-methyl-3-pyridinyl]acetate
CID 134672130
ethyl 2-[3-amino-5-cyano-4-(difluoromethyl)-2-pyridinyl]acetate
CID 134662400
ethyl 2-[5-cyano-2-(difluoromethyl)-3-nitro-4-pyridinyl]acetate
CID 133107397
ethyl 2-[3-(bromomethyl)-6-cyano-2-(difluoromethyl)phenyl]acetate
CID 134655075
ethyl 2-[3-cyano-2-(difluoromethyl)-6-hydroxyphenyl]acetate
CID 134654452
ethyl 2-[5-amino-6-chloro-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134669265
ethyl 2-[5-(bromomethyl)-6-chloro-4-(difluoromethyl)-3-pyridinyl]acetate
CID 134672291
ethyl 3-chloro-5-cyano-4-(difluoromethyl)pyridine-2-carboxylate
CID 134685274
ethyl 2-[4-(chloromethyl)-6-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106920
ethyl 2-[6-cyano-4-(difluoromethyl)-5-hydroxy-3-pyridinyl]acetate
CID 134686451
ethyl 2-[3-cyano-2-(difluoromethyl)-6-methoxyphenyl]acetate
CID 134654469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate (CID 134676476) is ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C#N)cnc(Cl)c1C(F)F.
What is the InChIKey of ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is KXHLPFQIZVGWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClF2N2O2/c1-2-18-8(17)3-7-6(4-15)5-16-10(12)9(7)11(13)14/h5,11H,2-3H2,1H3.
What are the key properties of ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-chloro-5-cyano-3-(difluoromethyl)-4-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-[2-chloro-5-cyano-3-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 134676476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).