[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate

C8H13F2NO3 — CID 88812810

IUPAC[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
SMILESCC(=O)OCC(C)(C)/C(=N\O)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-5(12)14-4-8(2,3)6(11-13)7(9)10/h7,13H,4H2,1-3H3/b11-6-
InChIKeyKOFMKYFXCBWRNB-WDZFZDKYSA-N
MW209.19 g/mol
LogP1.67
Rot. Bonds4

About [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate

[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate (PubChem CID 88812810) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate.

Molecular Properties

Compound Name[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
PubChem CID88812810
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
SMILESCC(=O)OCC(C)(C)/C(=N\O)C(F)F
InChIInChI=1S/C8H13F2NO3/c1-5(12)14-4-8(2,3)6(11-13)7(9)10/h7,13H,4H2,1-3H3/b11-6-
InChIKeyKOFMKYFXCBWRNB-WDZFZDKYSA-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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Related Compounds

ethyl (3Z)-4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 88811352
ethyl (3Z)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 88811417
[(3E)-4-fluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812065
(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812066
(4,4-Difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
CID 88812811
Ethyl 4-fluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152752530
Ethyl 4,4-difluoro-3-hydroxyimino-2,2-dimethylbutanoate
CID 152771338
[(3E)-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 13458928
[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
CID 164677609

Frequently Asked Questions

What is the IUPAC name of [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The IUPAC name of [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate (CID 88812810) is [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate.
What is the SMILES notation for [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The canonical SMILES for [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate is CC(=O)OCC(C)(C)/C(=N\O)C(F)F.
What is the InChIKey of [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate?
The InChIKey is KOFMKYFXCBWRNB-WDZFZDKYSA-N. The full InChI is InChI=1S/C8H13F2NO3/c1-5(12)14-4-8(2,3)6(11-13)7(9)10/h7,13H,4H2,1-3H3/b11-6-.
What are the key properties of [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate?
[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate 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 [(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate is sourced from PubChem (CID 88812810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).