(4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate

C8H13F2NO3 — CID 88812811

IUPAC(4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
SMILESCC(=O)OCC(C)(C)C(=NO)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
InChIKeyKOFMKYFXCBWRNB-UHFFFAOYSA-N
MW209.19 g/mol
LogP1.67
Rot. Bonds4

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

(4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate (PubChem CID 88812811) has the molecular formula C8H13F2NO3 and a molecular weight of 209.19 g/mol. Its IUPAC name is (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate.

Molecular Properties

Compound Name(4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
PubChem CID88812811
Molecular FormulaC8H13F2NO3
Molecular Weight209.19 g/mol
Exact Mass209.09
IUPAC Name(4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
SMILESCC(=O)OCC(C)(C)C(=NO)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
InChIKeyKOFMKYFXCBWRNB-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 (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The IUPAC name of (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate (CID 88812811) is (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate.
What is the SMILES notation for (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The canonical SMILES for (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate is CC(=O)OCC(C)(C)C(=NO)C(F)F.
What is the InChIKey of (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The InChIKey is KOFMKYFXCBWRNB-UHFFFAOYSA-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.
What are the key properties of (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
(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 (4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate is sourced from PubChem (CID 88812811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).