ethyl 2-cyano-2,2-difluoroacetate

C5H5F2NO2 — CID 18368931

IUPACethyl 2-cyano-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C#N
InChIInChI=1S/C5H5F2NO2/c1-2-10-4(9)5(6,7)3-8/h2H2,1H3
InChIKeyUZLFSAIEQNZPEC-UHFFFAOYSA-N
MW149.10 g/mol
LogP0.71
Rot. Bonds2

About ethyl 2-cyano-2,2-difluoroacetate

ethyl 2-cyano-2,2-difluoroacetate (PubChem CID 18368931) has the molecular formula C5H5F2NO2 and a molecular weight of 149.10 g/mol. Its IUPAC name is ethyl 2-cyano-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-cyano-2,2-difluoroacetate
PubChem CID18368931
Molecular FormulaC5H5F2NO2
Molecular Weight149.10 g/mol
Exact Mass149.03
IUPAC Nameethyl 2-cyano-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)C#N
InChIInChI=1S/C5H5F2NO2/c1-2-10-4(9)5(6,7)3-8/h2H2,1H3
InChIKeyUZLFSAIEQNZPEC-UHFFFAOYSA-N
XLogP0.71
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.10
LogP ≤ 50.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2,2-difluoroacetate?
The IUPAC name of ethyl 2-cyano-2,2-difluoroacetate (CID 18368931) is ethyl 2-cyano-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-cyano-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-cyano-2,2-difluoroacetate is CCOC(=O)C(F)(F)C#N.
What is the InChIKey of ethyl 2-cyano-2,2-difluoroacetate?
The InChIKey is UZLFSAIEQNZPEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5F2NO2/c1-2-10-4(9)5(6,7)3-8/h2H2,1H3.
What are the key properties of ethyl 2-cyano-2,2-difluoroacetate?
ethyl 2-cyano-2,2-difluoroacetate has a molecular weight of 149.10 g/mol, XLogP of 0.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2,2-difluoroacetate is sourced from PubChem (CID 18368931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).