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

C8H14FNO3 — CID 88812066

IUPAC(4-fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
SMILESCC(=O)OCC(C)(C)C(=NO)CF
InChIInChI=1S/C8H14FNO3/c1-6(11)13-5-8(2,3)7(4-9)10-12/h12H,4-5H2,1-3H3
InChIKeyHCQFPWGKJVLOJI-UHFFFAOYSA-N
MW191.20 g/mol
LogP1.30
Rot. Bonds5

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

(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate (PubChem CID 88812066) has the molecular formula C8H14FNO3 and a molecular weight of 191.20 g/mol. Its IUPAC name is (4-fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate.

Molecular Properties

Compound Name(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
PubChem CID88812066
Molecular FormulaC8H14FNO3
Molecular Weight191.20 g/mol
Exact Mass191.10
IUPAC Name(4-fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate
SMILESCC(=O)OCC(C)(C)C(=NO)CF
InChIInChI=1S/C8H14FNO3/c1-6(11)13-5-8(2,3)7(4-9)10-12/h12H,4-5H2,1-3H3
InChIKeyHCQFPWGKJVLOJI-UHFFFAOYSA-N
XLogP1.30
TPSA58.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms13
Complexity213

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.20
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
[(3E)-4,4-difluoro-3-hydroxyimino-2,2-dimethylbutyl] acetate
CID 88812810
(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-methylbutyl] acetate
CID 135055774
[(3E)-3-methoxyimino-2,2-dimethylbutyl] acetate
CID 164677609
[(3E)-2-(acetyloxymethyl)-3-methoxyimino-2-methylbutyl] acetate
CID 177430503
[(3E)-2,2-bis(acetyloxymethyl)-3-methoxyiminobutyl] acetate
CID 177485154

Frequently Asked Questions

What is the IUPAC name of (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The IUPAC name of (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate (CID 88812066) is (4-fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate.
What is the SMILES notation for (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The canonical SMILES for (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate is CC(=O)OCC(C)(C)C(=NO)CF.
What is the InChIKey of (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
The InChIKey is HCQFPWGKJVLOJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14FNO3/c1-6(11)13-5-8(2,3)7(4-9)10-12/h12H,4-5H2,1-3H3.
What are the key properties of (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate?
(4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate has a molecular weight of 191.20 g/mol, XLogP of 1.30, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-Fluoro-3-hydroxyimino-2,2-dimethylbutyl) acetate is sourced from PubChem (CID 88812066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).