ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate

C12H9F4NO2 — CID 102241454

IUPACethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C12H9F4NO2/c1-3-19-12(18)6(4-17)7-10(15)8(13)5(2)9(14)11(7)16/h6H,3H2,1-2H3
InChIKeyXKYAUALXHGDPBL-UHFFFAOYSA-N
MW275.20 g/mol
LogP2.72
Rot. Bonds3

About ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate

ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate (PubChem CID 102241454) has the molecular formula C12H9F4NO2 and a molecular weight of 275.20 g/mol. Its IUPAC name is ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate.

Molecular Properties

Compound Nameethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate
PubChem CID102241454
Molecular FormulaC12H9F4NO2
Molecular Weight275.20 g/mol
Exact Mass275.06
IUPAC Nameethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(C)c(F)c1F
InChIInChI=1S/C12H9F4NO2/c1-3-19-12(18)6(4-17)7-10(15)8(13)5(2)9(14)11(7)16/h6H,3H2,1-2H3
InChIKeyXKYAUALXHGDPBL-UHFFFAOYSA-N
XLogP2.72
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.20
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl phenylcyanoacetate
CID 95298
Ethyl 2-(4-cyanophenyl)acetate
CID 279718
Ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate
CID 5136000
Ethyl 2-cyano-2-(2,3,4,5,6-pentafluorophenyl)acetate
CID 13902672
Ethyl 2-(4-cyanophenyl)-2,2-difluoroacetate
CID 66913596
Methyl 2-cyano-2-(4-fluorophenyl)acetate
CID 79001619
Ethyl cyano[2,3,5,6-tetrafluoro-4-(trifluoromethyl)phenyl]acetate
CID 283381
Ethyl 2-cyano-2-(3,5-difluorophenyl)acetate
CID 11806348
Ethyl 2-cyano-2-(heptafluoronaphthalen-2-yl)acetate
CID 129759220
Ethyl 2-cyano-2-fluoro-2-phenylacetate
CID 4393190
Ethyl 2-(3-trifluoromethylphenyl)cyanoacetate
CID 11032522
Ethyl 2-cyano-2-(4-fluorophenyl)acetate
CID 11310281

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate?
The IUPAC name of ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate (CID 102241454) is ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate.
What is the SMILES notation for ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate?
The canonical SMILES for ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate is CCOC(=O)C(C#N)c1c(F)c(F)c(C)c(F)c1F.
What is the InChIKey of ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate?
The InChIKey is XKYAUALXHGDPBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9F4NO2/c1-3-19-12(18)6(4-17)7-10(15)8(13)5(2)9(14)11(7)16/h6H,3H2,1-2H3.
What are the key properties of ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate?
ethyl 2-cyano-2-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate has a molecular weight of 275.20 g/mol, XLogP of 2.72, 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-(2,3,5,6-tetrafluoro-4-methylphenyl)acetate is sourced from PubChem (CID 102241454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).