2-benzoyl-2-fluorobutanoic acid

C11H11FO3 — CID 57285727

IUPAC2-benzoyl-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H11FO3/c1-2-11(12,10(14)15)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyPESNYSIKFZMVGR-UHFFFAOYSA-N
MW210.20 g/mol
LogP2.07
Rot. Bonds4

About 2-benzoyl-2-fluorobutanoic acid

2-benzoyl-2-fluorobutanoic acid (PubChem CID 57285727) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is 2-benzoyl-2-fluorobutanoic acid.

Molecular Properties

Compound Name2-benzoyl-2-fluorobutanoic acid
PubChem CID57285727
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name2-benzoyl-2-fluorobutanoic acid
SMILESCCC(F)(C(=O)O)C(=O)c1ccccc1
InChIInChI=1S/C11H11FO3/c1-2-11(12,10(14)15)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15)
InChIKeyPESNYSIKFZMVGR-UHFFFAOYSA-N
XLogP2.07
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 ≤ 52.07
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

methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2,2-difluoro-1,3-diphenylpropane-1,3-dione
CID 3317886
fluoro 2-benzoyl-2-methylbutanoate
CID 174667717
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983
ethyl 2-benzoyl-2,3,3,3-tetrafluoropropanoate
CID 15698185
2,2-difluoro-1-phenylbutane-1,3-dione
CID 14793037
2-ethyl-2-hydroxy-1-phenylbutane-1,3-dione
CID 174851093
2-hydroxy-2-methyl-1-phenylpropan-1-one;sulfane
CID 70599278
2-fluoro-1-phenyl-2-thiophen-2-ylbutan-1-one
CID 174927610
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995

Frequently Asked Questions

What is the IUPAC name of 2-benzoyl-2-fluorobutanoic acid?
The IUPAC name of 2-benzoyl-2-fluorobutanoic acid (CID 57285727) is 2-benzoyl-2-fluorobutanoic acid.
What is the SMILES notation for 2-benzoyl-2-fluorobutanoic acid?
The canonical SMILES for 2-benzoyl-2-fluorobutanoic acid is CCC(F)(C(=O)O)C(=O)c1ccccc1.
What is the InChIKey of 2-benzoyl-2-fluorobutanoic acid?
The InChIKey is PESNYSIKFZMVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-11(12,10(14)15)9(13)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H,14,15).
What are the key properties of 2-benzoyl-2-fluorobutanoic acid?
2-benzoyl-2-fluorobutanoic acid has a molecular weight of 210.20 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzoyl-2-fluorobutanoic acid is sourced from PubChem (CID 57285727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).