ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate

C13H11F2NO2 — CID 71479705

IUPACethyl 2,2-difluoro-2-isoquinolin-1-ylacetate
SMILESCCOC(=O)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)11-10-6-4-3-5-9(10)7-8-16-11/h3-8H,2H2,1H3
InChIKeyRCNSOGZUSLNGOI-UHFFFAOYSA-N
MW251.23 g/mol
LogP2.89
Rot. Bonds3

About ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate

ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate (PubChem CID 71479705) has the molecular formula C13H11F2NO2 and a molecular weight of 251.23 g/mol. Its IUPAC name is ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate.

Molecular Properties

Compound Nameethyl 2,2-difluoro-2-isoquinolin-1-ylacetate
PubChem CID71479705
Molecular FormulaC13H11F2NO2
Molecular Weight251.23 g/mol
Exact Mass251.08
IUPAC Nameethyl 2,2-difluoro-2-isoquinolin-1-ylacetate
SMILESCCOC(=O)C(F)(F)c1nccc2ccccc12
InChIInChI=1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)11-10-6-4-3-5-9(10)7-8-16-11/h3-8H,2H2,1H3
InChIKeyRCNSOGZUSLNGOI-UHFFFAOYSA-N
XLogP2.89
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate?
The IUPAC name of ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate (CID 71479705) is ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate.
What is the SMILES notation for ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate?
The canonical SMILES for ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate is CCOC(=O)C(F)(F)c1nccc2ccccc12.
What is the InChIKey of ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate?
The InChIKey is RCNSOGZUSLNGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11F2NO2/c1-2-18-12(17)13(14,15)11-10-6-4-3-5-9(10)7-8-16-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate?
ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate has a molecular weight of 251.23 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-difluoro-2-isoquinolin-1-ylacetate is sourced from PubChem (CID 71479705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).