ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate

C11H12F3NO3 — CID 133105547

IUPACethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1OC
InChIInChI=1S/C11H12F3NO3/c1-3-18-8(16)4-6-7(10(12)13)5-15-11(14)9(6)17-2/h5,10H,3-4H2,1-2H3
InChIKeyTUOGAIXRXGFJBB-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.27
Rot. Bonds5

About ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate

ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate (PubChem CID 133105547) has the molecular formula C11H12F3NO3 and a molecular weight of 263.21 g/mol. Its IUPAC name is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate.

Molecular Properties

Compound Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
PubChem CID133105547
Molecular FormulaC11H12F3NO3
Molecular Weight263.21 g/mol
Exact Mass263.08
IUPAC Nameethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate
SMILESCCOC(=O)Cc1c(C(F)F)cnc(F)c1OC
InChIInChI=1S/C11H12F3NO3/c1-3-18-8(16)4-6-7(10(12)13)5-15-11(14)9(6)17-2/h5,10H,3-4H2,1-2H3
InChIKeyTUOGAIXRXGFJBB-UHFFFAOYSA-N
XLogP2.27
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.27
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-(difluoromethyl)-2-fluoro-3-(trifluoromethoxy)-4-pyridinyl]acetate
CID 134681160
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-hydroxy-4-pyridinyl]acetate
CID 133105936
ethyl 2-[2-(difluoromethyl)-4-methoxy-5-methyl-3-pyridinyl]acetate
CID 133099799
ethyl 2-[3-(difluoromethyl)-2-fluoro-5-methoxy-4-pyridinyl]acetate
CID 133105260
ethyl 2-[5-amino-2-(difluoromethyl)-4-methoxy-3-pyridinyl]acetate
CID 134683817
ethyl 2-[5-(difluoromethyl)-4-iodo-2-methoxy-3-pyridinyl]acetate
CID 133102071
ethyl 2-[5-(difluoromethyl)-3-iodo-4-methoxy-2-pyridinyl]acetate
CID 133102073
ethyl 2-[2-(chloromethyl)-5-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133104197
ethyl 2-[2-(bromomethyl)-5-(difluoromethyl)-4-fluoro-3-pyridinyl]acetate
CID 133104418
ethyl 2-[5-bromo-4-(difluoromethyl)-2-fluoro-3-pyridinyl]acetate
CID 134683897
ethyl 2-[5-(difluoromethyl)-2-iodo-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 133100066
ethyl 2-[5-(difluoromethyl)-2-methyl-3-(trifluoromethyl)-4-pyridinyl]acetate
CID 171029308

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate?
The IUPAC name of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate (CID 133105547) is ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate.
What is the SMILES notation for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate?
The canonical SMILES for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate is CCOC(=O)Cc1c(C(F)F)cnc(F)c1OC.
What is the InChIKey of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate?
The InChIKey is TUOGAIXRXGFJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3NO3/c1-3-18-8(16)4-6-7(10(12)13)5-15-11(14)9(6)17-2/h5,10H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate?
ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate has a molecular weight of 263.21 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[5-(difluoromethyl)-2-fluoro-3-methoxy-4-pyridinyl]acetate is sourced from PubChem (CID 133105547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).