ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate

C11H9F2NO2 — CID 122129592

IUPACethyl 2-(2-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccccc1C#N
InChIInChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-6-4-3-5-8(9)7-14/h3-6H,2H2,1H3
InChIKeyPFXQRKCMYVFNCF-UHFFFAOYSA-N
MW225.19 g/mol
LogP2.21
Rot. Bonds3

About ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate

ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate (PubChem CID 122129592) has the molecular formula C11H9F2NO2 and a molecular weight of 225.19 g/mol. Its IUPAC name is ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-(2-cyanophenyl)-2,2-difluoroacetate
PubChem CID122129592
Molecular FormulaC11H9F2NO2
Molecular Weight225.19 g/mol
Exact Mass225.06
IUPAC Nameethyl 2-(2-cyanophenyl)-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccccc1C#N
InChIInChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-6-4-3-5-8(9)7-14/h3-6H,2H2,1H3
InChIKeyPFXQRKCMYVFNCF-UHFFFAOYSA-N
XLogP2.21
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 ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-cyano-3-phenylpropanoate
CID 228103
2-Cyanophenylacetic acid
CID 87755
Ethyl o-tolylacetate
CID 96528
Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Methyl(2-cyanophenyl)acetate
CID 1512623
Benzeneacetic acid, 4-fluoro-, ethyl ester
CID 3013910
Methyl 2-(2-methylphenyl)acetate
CID 7021479
Ethyl 2-(2-fluorophenyl)acetate
CID 7578179
Ethyl 2,2-difluoro-2-phenylacetate
CID 10631860
Ethyl alpha-cyano-alpha-ethylbenzeneacetate
CID 250114
Methyl (4-cyanophenyl)acetate
CID 1512619

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate?
The IUPAC name of ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate (CID 122129592) is ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccccc1C#N.
What is the InChIKey of ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate?
The InChIKey is PFXQRKCMYVFNCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2NO2/c1-2-16-10(15)11(12,13)9-6-4-3-5-8(9)7-14/h3-6H,2H2,1H3.
What are the key properties of ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate?
ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate has a molecular weight of 225.19 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-cyanophenyl)-2,2-difluoroacetate is sourced from PubChem (CID 122129592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).