fluoro 2-benzoyl-2-methylbutanoate

C12H13FO3 — CID 174667717

IUPACfluoro 2-benzoyl-2-methylbutanoate
SMILESCCC(C)(C(=O)OF)C(=O)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-12(2,11(15)16-13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGMXMNRHMXWNNGD-UHFFFAOYSA-N
MW224.23 g/mol
LogP2.71
Rot. Bonds4

About fluoro 2-benzoyl-2-methylbutanoate

fluoro 2-benzoyl-2-methylbutanoate (PubChem CID 174667717) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is fluoro 2-benzoyl-2-methylbutanoate.

Molecular Properties

Compound Namefluoro 2-benzoyl-2-methylbutanoate
PubChem CID174667717
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Namefluoro 2-benzoyl-2-methylbutanoate
SMILESCCC(C)(C(=O)OF)C(=O)c1ccccc1
InChIInChI=1S/C12H13FO3/c1-3-12(2,11(15)16-13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3
InChIKeyGMXMNRHMXWNNGD-UHFFFAOYSA-N
XLogP2.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 52.71
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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Related Compounds

benzenesulfonyl 2-benzoyl-2-methylbutaneperoxoate
CID 174704437
2-benzoyl-2-fluorobutanoic acid
CID 57285727
2-methoxy-2-methyl-1-phenylbutan-1-one
CID 10261995
methyl 2-benzoyl-2-fluorobutanoate
CID 169171309
2-ethoxy-2-methyl-1-phenylbutan-1-one
CID 116746857
2,2-dihydroxy-1-phenylbutan-1-one
CID 57064047
2-phenylpropan-2-yl 2-(4-ethenylbenzoyl)-2-methylbutanoate
CID 22081647
1-phenyl-2,2-bis(trifluoromethyl)butan-1-one
CID 71529526
ethyl (2S)-2-bromo-2-methyl-3-oxo-3-phenylpropanoate
CID 101364316
ethyl (2S)-2-hydroxy-2-methyl-3-oxo-3-phenylpropanoate
CID 131869499
methyl 2-benzoyl-2-(diaminomethylideneamino)butanoate
CID 174694704
2-ethyl-1,2-diphenylbutan-1-one
CID 21330983

Frequently Asked Questions

What is the IUPAC name of fluoro 2-benzoyl-2-methylbutanoate?
The IUPAC name of fluoro 2-benzoyl-2-methylbutanoate (CID 174667717) is fluoro 2-benzoyl-2-methylbutanoate.
What is the SMILES notation for fluoro 2-benzoyl-2-methylbutanoate?
The canonical SMILES for fluoro 2-benzoyl-2-methylbutanoate is CCC(C)(C(=O)OF)C(=O)c1ccccc1.
What is the InChIKey of fluoro 2-benzoyl-2-methylbutanoate?
The InChIKey is GMXMNRHMXWNNGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13FO3/c1-3-12(2,11(15)16-13)10(14)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3.
What are the key properties of fluoro 2-benzoyl-2-methylbutanoate?
fluoro 2-benzoyl-2-methylbutanoate has a molecular weight of 224.23 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for fluoro 2-benzoyl-2-methylbutanoate is sourced from PubChem (CID 174667717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).