ethyl 2-cyano-2-(3,5-difluorophenyl)acetate

C11H9F2NO2 — CID 11806348

IUPACethyl 2-cyano-2-(3,5-difluorophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO2/c1-2-16-11(15)10(6-14)7-3-8(12)5-9(13)4-7/h3-5,10H,2H2,1H3
InChIKeyHMCJFZKHAIRFAM-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.14
Rot. Bonds3

About ethyl 2-cyano-2-(3,5-difluorophenyl)acetate

ethyl 2-cyano-2-(3,5-difluorophenyl)acetate (PubChem CID 11806348) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is ethyl 2-cyano-2-(3,5-difluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(3,5-difluorophenyl)acetate
PubChem CID11806348
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-cyano-2-(3,5-difluorophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(F)cc(F)c1
InChIInChI=1S/C11H9F2NO2/c1-2-16-11(15)10(6-14)7-3-8(12)5-9(13)4-7/h3-5,10H,2H2,1H3
InChIKeyHMCJFZKHAIRFAM-UHFFFAOYSA-N
XLogP2.14
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 52.14
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-(3,5-difluorophenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(3,5-difluorophenyl)acetate (CID 11806348) is ethyl 2-cyano-2-(3,5-difluorophenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(3,5-difluorophenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(3,5-difluorophenyl)acetate is CCOC(=O)C(C#N)c1cc(F)cc(F)c1.
What is the InChIKey of ethyl 2-cyano-2-(3,5-difluorophenyl)acetate?
The InChIKey is HMCJFZKHAIRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-2-16-11(15)10(6-14)7-3-8(12)5-9(13)4-7/h3-5,10H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(3,5-difluorophenyl)acetate?
ethyl 2-cyano-2-(3,5-difluorophenyl)acetate has a molecular weight of 225.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(3,5-difluorophenyl)acetate is sourced from PubChem (CID 11806348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).