benzyl 2-fluoro-3-oxobutanoate

C11H11FO3 — CID 15685344

IUPACbenzyl 2-fluoro-3-oxobutanoate
SMILESCC(=O)C(F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11FO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyNJIJUVHRWBGFTE-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.66
Rot. Bonds4

About benzyl 2-fluoro-3-oxobutanoate

benzyl 2-fluoro-3-oxobutanoate (PubChem CID 15685344) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is benzyl 2-fluoro-3-oxobutanoate.

Molecular Properties

Compound Namebenzyl 2-fluoro-3-oxobutanoate
PubChem CID15685344
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Namebenzyl 2-fluoro-3-oxobutanoate
SMILESCC(=O)C(F)C(=O)OCc1ccccc1
InChIInChI=1S/C11H11FO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3
InChIKeyNJIJUVHRWBGFTE-UHFFFAOYSA-N
XLogP1.66
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-fluoro-3-oxobutanoate?
The IUPAC name of benzyl 2-fluoro-3-oxobutanoate (CID 15685344) is benzyl 2-fluoro-3-oxobutanoate.
What is the SMILES notation for benzyl 2-fluoro-3-oxobutanoate?
The canonical SMILES for benzyl 2-fluoro-3-oxobutanoate is CC(=O)C(F)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-fluoro-3-oxobutanoate?
The InChIKey is NJIJUVHRWBGFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-8(13)10(12)11(14)15-7-9-5-3-2-4-6-9/h2-6,10H,7H2,1H3.
What are the key properties of benzyl 2-fluoro-3-oxobutanoate?
benzyl 2-fluoro-3-oxobutanoate has a molecular weight of 210.20 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-fluoro-3-oxobutanoate is sourced from PubChem (CID 15685344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).