ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate

C12H11F2NO4 — CID 147893540

IUPACethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate
SMILESCCOC(=O)C(C#N)C1C=CC2=C(C1)OC(F)(F)O2
InChIInChI=1S/C12H11F2NO4/c1-2-17-11(16)8(6-15)7-3-4-9-10(5-7)19-12(13,14)18-9/h3-4,7-8H,2,5H2,1H3
InChIKeyICVWCHQZFRNYCY-UHFFFAOYSA-N
MW271.22 g/mol
LogP2.07
Rot. Bonds3

About ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate

ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate (PubChem CID 147893540) has the molecular formula C12H11F2NO4 and a molecular weight of 271.22 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate
PubChem CID147893540
Molecular FormulaC12H11F2NO4
Molecular Weight271.22 g/mol
Exact Mass271.07
IUPAC Nameethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate
SMILESCCOC(=O)C(C#N)C1C=CC2=C(C1)OC(F)(F)O2
InChIInChI=1S/C12H11F2NO4/c1-2-17-11(16)8(6-15)7-3-4-9-10(5-7)19-12(13,14)18-9/h3-4,7-8H,2,5H2,1H3
InChIKeyICVWCHQZFRNYCY-UHFFFAOYSA-N
XLogP2.07
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.22
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate (CID 147893540) is ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate is CCOC(=O)C(C#N)C1C=CC2=C(C1)OC(F)(F)O2.
What is the InChIKey of ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate?
The InChIKey is ICVWCHQZFRNYCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F2NO4/c1-2-17-11(16)8(6-15)7-3-4-9-10(5-7)19-12(13,14)18-9/h3-4,7-8H,2,5H2,1H3.
What are the key properties of ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate?
ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate has a molecular weight of 271.22 g/mol, XLogP of 2.07, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(2,2-difluoro-4,5-dihydro-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 147893540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).