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

C12H11ClF2N2O2 — CID 133106345

IUPACethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(CCl)c1C#N
InChIInChI=1S/C12H11ClF2N2O2/c1-2-19-11(18)3-7-8(5-16)10(4-13)17-6-9(7)12(14)15/h6,12H,2-4H2,1H3
InChIKeyFWKFIBKKOFKIQW-UHFFFAOYSA-N
MW288.68 g/mol
LogP2.74
Rot. Bonds5

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

ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate (PubChem CID 133106345) has the molecular formula C12H11ClF2N2O2 and a molecular weight of 288.68 g/mol. Its IUPAC name is ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
PubChem CID133106345
Molecular FormulaC12H11ClF2N2O2
Molecular Weight288.68 g/mol
Exact Mass288.05
IUPAC Nameethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(CCl)c1C#N
InChIInChI=1S/C12H11ClF2N2O2/c1-2-19-11(18)3-7-8(5-16)10(4-13)17-6-9(7)12(14)15/h6,12H,2-4H2,1H3
InChIKeyFWKFIBKKOFKIQW-UHFFFAOYSA-N
XLogP2.74
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.68
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 2-[3-(chloromethyl)-2-cyano-5-(difluoromethyl)-4-pyridinyl]acetate
CID 133106105
ethyl 2-[3-bromo-2-(chloromethyl)-5-(difluoromethyl)-4-pyridinyl]acetate
CID 134662548
ethyl 2-[6-(chloromethyl)-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 133106349
ethyl 2-[3-(bromomethyl)-4-cyano-5-(difluoromethyl)-2-pyridinyl]acetate
CID 133106722
ethyl 2-[2-bromo-4-cyano-5-(difluoromethyl)-3-pyridinyl]acetate
CID 134675175
ethyl 2-[3-cyano-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 134674392
ethyl 2-[2-(chloromethyl)-4-(difluoromethyl)-5-fluoro-3-pyridinyl]acetate
CID 133104193
ethyl 2-[3-(chloromethyl)-5-(difluoromethyl)-4-iodo-2-pyridinyl]acetate
CID 133101094
ethyl 2-[2-cyano-3-(difluoromethyl)-6-(hydroxymethyl)phenyl]acetate
CID 134653748
ethyl 2-[3-cyano-2-(difluoromethyl)-5-methoxy-4-pyridinyl]acetate
CID 134686324
ethyl 2-[6-bromo-2-cyano-3-(difluoromethyl)phenyl]acetate
CID 134652469

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate (CID 133106345) is ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(CCl)c1C#N.
What is the InChIKey of ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate?
The InChIKey is FWKFIBKKOFKIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClF2N2O2/c1-2-19-11(18)3-7-8(5-16)10(4-13)17-6-9(7)12(14)15/h6,12H,2-4H2,1H3.
What are the key properties of ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate?
ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate has a molecular weight of 288.68 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(chloromethyl)-3-cyano-5-(difluoromethyl)-4-pyridinyl]acetate is sourced from PubChem (CID 133106345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).