ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate

C11H6BrF4NO2 — CID 5136000

IUPACethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H6BrF4NO2/c1-2-19-11(18)4(3-17)5-7(13)9(15)6(12)10(16)8(5)14/h4H,2H2,1H3
InChIKeyZOLWINDTHUGQIM-UHFFFAOYSA-N
MW340.07 g/mol
LogP3.18
Rot. Bonds3

About ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate

ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate (PubChem CID 5136000) has the molecular formula C11H6BrF4NO2 and a molecular weight of 340.07 g/mol. Its IUPAC name is ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate.

Molecular Properties

Compound Nameethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate
PubChem CID5136000
Molecular FormulaC11H6BrF4NO2
Molecular Weight340.07 g/mol
Exact Mass338.95
IUPAC Nameethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate
SMILESCCOC(=O)C(C#N)c1c(F)c(F)c(Br)c(F)c1F
InChIInChI=1S/C11H6BrF4NO2/c1-2-19-11(18)4(3-17)5-7(13)9(15)6(12)10(16)8(5)14/h4H,2H2,1H3
InChIKeyZOLWINDTHUGQIM-UHFFFAOYSA-N
XLogP3.18
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.07
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate?
The IUPAC name of ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate (CID 5136000) is ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate.
What is the SMILES notation for ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate?
The canonical SMILES for ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate is CCOC(=O)C(C#N)c1c(F)c(F)c(Br)c(F)c1F.
What is the InChIKey of ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate?
The InChIKey is ZOLWINDTHUGQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H6BrF4NO2/c1-2-19-11(18)4(3-17)5-7(13)9(15)6(12)10(16)8(5)14/h4H,2H2,1H3.
What are the key properties of ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate?
ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate has a molecular weight of 340.07 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-bromo-2,3,5,6-tetrafluorophenyl)-2-cyanoacetate is sourced from PubChem (CID 5136000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).