ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate

C12H8F2N2O2 — CID 119088945

IUPACethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(F)c(C#N)cc1F
InChIInChI=1S/C12H8F2N2O2/c1-2-18-12(17)9(6-16)8-4-10(13)7(5-15)3-11(8)14/h3-4,9H,2H2,1H3
InChIKeyGEYBNDKHAVPMFR-UHFFFAOYSA-N
MW250.20 g/mol
LogP2.01
Rot. Bonds3

About ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate

ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate (PubChem CID 119088945) has the molecular formula C12H8F2N2O2 and a molecular weight of 250.20 g/mol. Its IUPAC name is ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
PubChem CID119088945
Molecular FormulaC12H8F2N2O2
Molecular Weight250.20 g/mol
Exact Mass250.06
IUPAC Nameethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate
SMILESCCOC(=O)C(C#N)c1cc(F)c(C#N)cc1F
InChIInChI=1S/C12H8F2N2O2/c1-2-18-12(17)9(6-16)8-4-10(13)7(5-15)3-11(8)14/h3-4,9H,2H2,1H3
InChIKeyGEYBNDKHAVPMFR-UHFFFAOYSA-N
XLogP2.01
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.20
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-cyano-5-ethyl-4-fluorophenyl)acetate
CID 134654353
ethyl N-(4-cyano-2,5-difluorophenoxy)-N-methylcarbamate
CID 161439798
7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
CID 16639249
ethyl 2-bromo-5-cyano-4-fluorobenzoate
CID 121227696
ethyl 2-chloro-5-cyano-4-fluorobenzoate
CID 134650896
ethyl 2-cyano-4-fluoro-5-methylbenzoate
CID 172648981
ethyl 2-cyano-2-(2-methoxyphenyl)acetate
CID 13432076
ethyl 5-cyano-2-(difluoromethoxy)-4-fluorobenzoate
CID 134651468
ethyl 2-cyano-2-(4,5-dichloro-2-nitrophenyl)acetate
CID 113427982
ethyl (2S)-2-cyano-2-[2-(trifluoromethyl)phenyl]acetate
CID 124572510
ethyl 2-(5-cyano-2,4-difluoroanilino)-2-oxoacetate
CID 169035978
ethyl 2-amino-3-[(3-cyano-4-fluorophenyl)methylsulfanyl]propanoate
CID 107881654

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate (CID 119088945) is ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate is CCOC(=O)C(C#N)c1cc(F)c(C#N)cc1F.
What is the InChIKey of ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate?
The InChIKey is GEYBNDKHAVPMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F2N2O2/c1-2-18-12(17)9(6-16)8-4-10(13)7(5-15)3-11(8)14/h3-4,9H,2H2,1H3.
What are the key properties of ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate?
ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate has a molecular weight of 250.20 g/mol, XLogP of 2.01, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-2-(4-cyano-2,5-difluorophenyl)acetate is sourced from PubChem (CID 119088945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).