(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate

C8H12F2O3 — CID 15914917

IUPAC(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate
SMILESCC(F)CC(=O)OC(C)CC(=O)F
InChIInChI=1S/C8H12F2O3/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6H,3-4H2,1-2H3
InChIKeyFNMOILCAJLQJHF-UHFFFAOYSA-N
MW194.18 g/mol
LogP1.55
Rot. Bonds5

About (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate

(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate (PubChem CID 15914917) has the molecular formula C8H12F2O3 and a molecular weight of 194.18 g/mol. Its IUPAC name is (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate.

Molecular Properties

Compound Name(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate
PubChem CID15914917
Molecular FormulaC8H12F2O3
Molecular Weight194.18 g/mol
Exact Mass194.08
IUPAC Name(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate
SMILESCC(F)CC(=O)OC(C)CC(=O)F
InChIInChI=1S/C8H12F2O3/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6H,3-4H2,1-2H3
InChIKeyFNMOILCAJLQJHF-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.18
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate?
The IUPAC name of (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate (CID 15914917) is (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate.
What is the SMILES notation for (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate?
The canonical SMILES for (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate is CC(F)CC(=O)OC(C)CC(=O)F.
What is the InChIKey of (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate?
The InChIKey is FNMOILCAJLQJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12F2O3/c1-5(9)3-8(12)13-6(2)4-7(10)11/h5-6H,3-4H2,1-2H3.
What are the key properties of (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate?
(4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate has a molecular weight of 194.18 g/mol, XLogP of 1.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-4-oxobutan-2-yl) 3-fluorobutanoate is sourced from PubChem (CID 15914917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).