diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

C14H20BrF5O4 — CID 22033144

IUPACdiethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCCOC(=O)C(CCBr)(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H20BrF5O4/c1-3-23-10(21)12(8-9-15,11(22)24-4-2)6-5-7-13(16,17)14(18,19)20/h3-9H2,1-2H3
InChIKeyRWLMZEAHWWEHJG-UHFFFAOYSA-N
MW427.20 g/mol
LogP4.25
Rot. Bonds10

About diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate

diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (PubChem CID 22033144) has the molecular formula C14H20BrF5O4 and a molecular weight of 427.20 g/mol. Its IUPAC name is diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
PubChem CID22033144
Molecular FormulaC14H20BrF5O4
Molecular Weight427.20 g/mol
Exact Mass426.05
IUPAC Namediethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate
SMILESCCOC(=O)C(CCBr)(CCCC(F)(F)C(F)(F)F)C(=O)OCC
InChIInChI=1S/C14H20BrF5O4/c1-3-23-10(21)12(8-9-15,11(22)24-4-2)6-5-7-13(16,17)14(18,19)20/h3-9H2,1-2H3
InChIKeyRWLMZEAHWWEHJG-UHFFFAOYSA-N
XLogP4.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.20
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The IUPAC name of diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate (CID 22033144) is diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The canonical SMILES for diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is CCOC(=O)C(CCBr)(CCCC(F)(F)C(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
The InChIKey is RWLMZEAHWWEHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrF5O4/c1-3-23-10(21)12(8-9-15,11(22)24-4-2)6-5-7-13(16,17)14(18,19)20/h3-9H2,1-2H3.
What are the key properties of diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate?
diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate has a molecular weight of 427.20 g/mol, XLogP of 4.25, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-bromoethyl)-2-(4,4,5,5,5-pentafluoropentyl)propanedioate is sourced from PubChem (CID 22033144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).