diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate

C11H17BrF2O4 — CID 23236210

IUPACdiethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)C)C(F)(F)Br
InChIInChI=1S/C11H17BrF2O4/c1-5-17-8(15)10(7(3)4,11(12,13)14)9(16)18-6-2/h7H,5-6H2,1-4H3
InChIKeyYZTXMDVMTRZRLS-UHFFFAOYSA-N
MW331.15 g/mol
LogP2.74
Rot. Bonds6

About diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate

diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate (PubChem CID 23236210) has the molecular formula C11H17BrF2O4 and a molecular weight of 331.15 g/mol. Its IUPAC name is diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
PubChem CID23236210
Molecular FormulaC11H17BrF2O4
Molecular Weight331.15 g/mol
Exact Mass330.03
IUPAC Namediethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(C(=O)OCC)(C(C)C)C(F)(F)Br
InChIInChI=1S/C11H17BrF2O4/c1-5-17-8(15)10(7(3)4,11(12,13)14)9(16)18-6-2/h7H,5-6H2,1-4H3
InChIKeyYZTXMDVMTRZRLS-UHFFFAOYSA-N
XLogP2.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.15
LogP ≤ 52.74
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'}

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Related Compounds

diethyl 2-fluoro-2-propan-2-ylpropanedioate
CID 88536481
ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
ethyl (2S,3R)-2-bromo-2-fluoro-3-hydroxy-4,4-dimethylpentanoate
CID 101158385
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
1-O-ethyl 4-O-methyl 2,2,3,3-tetrafluorobutanedioate
CID 15889497
ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
tetraethyl 1,3-dibromopropane-1,1,3,3-tetracarboxylate
CID 14932665
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
ethyl 2,2-dibromobutanoate
CID 11265786
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate (CID 23236210) is diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate is CCOC(=O)C(C(=O)OCC)(C(C)C)C(F)(F)Br.
What is the InChIKey of diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate?
The InChIKey is YZTXMDVMTRZRLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrF2O4/c1-5-17-8(15)10(7(3)4,11(12,13)14)9(16)18-6-2/h7H,5-6H2,1-4H3.
What are the key properties of diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate?
diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate has a molecular weight of 331.15 g/mol, XLogP of 2.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate is sourced from PubChem (CID 23236210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).