2-benzyl-2-fluoro-3-oxobutanoic acid

C11H11FO3 — CID 146169302

IUPAC2-benzyl-2-fluoro-3-oxobutanoic acid
SMILESCC(=O)C(F)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11FO3/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyIEPHRXKOVXGLEI-UHFFFAOYSA-N
MW210.20 g/mol
LogP1.61
Rot. Bonds4

About 2-benzyl-2-fluoro-3-oxobutanoic acid

2-benzyl-2-fluoro-3-oxobutanoic acid (PubChem CID 146169302) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-benzyl-2-fluoro-3-oxobutanoic acid.

Molecular Properties

Compound Name2-benzyl-2-fluoro-3-oxobutanoic acid
PubChem CID146169302
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name2-benzyl-2-fluoro-3-oxobutanoic acid
SMILESCC(=O)C(F)(Cc1ccccc1)C(=O)O
InChIInChI=1S/C11H11FO3/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15)
InChIKeyIEPHRXKOVXGLEI-UHFFFAOYSA-N
XLogP1.61
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,2-difluoro-3-phenylpropanoic acid
CID 69365338
3,3-dibromo-4-phenylbutan-2-one
CID 20690158
(2R)-2-amino-2-fluoro-3-phenylpropanoic acid
CID 54456970
3-O-tert-butyl 1-O-methyl (2S)-2-benzyl-2-fluoropropanedioate
CID 101455411
3-O-tert-butyl 1-O-methyl (2R)-2-benzyl-2-fluoropropanedioate
CID 25265203
3-benzyl-3-methoxy-4-phenylbutan-2-one
CID 150312877
(2R)-2-(dihydroxyamino)-2-fluoro-3-phenylpropanoic acid
CID 87566865
methyl (2S)-2-benzyl-2-hydroxy-3-oxobutanoate
CID 101479672
(2R)-2-amino-2-methyl-3-phenylpropanoic acid
CID 7023409
2-methyl-3-phenyl-2-sulfanylpropanoic acid
CID 19690137
tert-butyl 2-benzyl-2-methyl-3-oxobutanoate
CID 102300490
3-acetyl-3-benzylheptane-2,4,6-trione
CID 174872595

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-2-fluoro-3-oxobutanoic acid?
The IUPAC name of 2-benzyl-2-fluoro-3-oxobutanoic acid (CID 146169302) is 2-benzyl-2-fluoro-3-oxobutanoic acid.
What is the SMILES notation for 2-benzyl-2-fluoro-3-oxobutanoic acid?
The canonical SMILES for 2-benzyl-2-fluoro-3-oxobutanoic acid is CC(=O)C(F)(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-benzyl-2-fluoro-3-oxobutanoic acid?
The InChIKey is IEPHRXKOVXGLEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-8(13)11(12,10(14)15)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,14,15).
What are the key properties of 2-benzyl-2-fluoro-3-oxobutanoic acid?
2-benzyl-2-fluoro-3-oxobutanoic acid has a molecular weight of 210.20 g/mol, XLogP of 1.61, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-2-fluoro-3-oxobutanoic acid is sourced from PubChem (CID 146169302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).