ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate

C11H19F2NO3 — CID 116538222

IUPACethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(F)F)C(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-5-17-10(16)8(11(2,3)4)9(15)14-6-7(12)13/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyOHDHARBJPZSIQJ-UHFFFAOYSA-N
MW251.27 g/mol
LogP1.59
Rot. Bonds5

About ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate

ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate (PubChem CID 116538222) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate
PubChem CID116538222
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nameethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(F)F)C(C)(C)C
InChIInChI=1S/C11H19F2NO3/c1-5-17-10(16)8(11(2,3)4)9(15)14-6-7(12)13/h7-8H,5-6H2,1-4H3,(H,14,15)
InChIKeyOHDHARBJPZSIQJ-UHFFFAOYSA-N
XLogP1.59
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate (CID 116538222) is ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCC(F)F)C(C)(C)C.
What is the InChIKey of ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate?
The InChIKey is OHDHARBJPZSIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-5-17-10(16)8(11(2,3)4)9(15)14-6-7(12)13/h7-8H,5-6H2,1-4H3,(H,14,15).
What are the key properties of ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate?
ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate has a molecular weight of 251.27 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2,2-difluoroethylcarbamoyl)-3,3-dimethylbutanoate is sourced from PubChem (CID 116538222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).