ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate

C8H13F2NO3 — CID 152771338

IUPACethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(=NO)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-4-14-7(12)8(2,3)5(11-13)6(9)10/h6,13H,4H2,1-3H3
InChIKeyKJRUWJLZCCKCGY-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.67
Rot. Bonds4

About ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate

ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate (PubChem CID 152771338) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
PubChem CID152771338
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Nameethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
SMILESCCOC(=O)C(C)(C)C(=NO)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-4-14-7(12)8(2,3)5(11-13)6(9)10/h6,13H,4H2,1-3H3
InChIKeyKJRUWJLZCCKCGY-UHFFFAOYSA-N
XLogP1.67
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The IUPAC name of ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate (CID 152771338) is ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate.
What is the SMILES notation for ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The canonical SMILES for ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate is CCOC(=O)C(C)(C)C(=NO)C(F)F.
What is the InChIKey of ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate?
The InChIKey is KJRUWJLZCCKCGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-4-14-7(12)8(2,3)5(11-13)6(9)10/h6,13H,4H2,1-3H3.
What are the key properties of ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate?
ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate has a molecular weight of 209.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate is sourced from PubChem (CID 152771338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).