propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate

C12H12BrFO3 — CID 133056790

IUPACpropan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C12H12BrFO3/c1-7(2)17-12(16)11(15)10(13)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3
InChIKeyHKCMPGNWLSJMNZ-UHFFFAOYSA-N
MW303.13 g/mol
LogP2.78
Rot. Bonds4

About propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate

propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate (PubChem CID 133056790) has the molecular formula C12H12BrFO3 and a molecular weight of 303.13 g/mol. Its IUPAC name is propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
PubChem CID133056790
Molecular FormulaC12H12BrFO3
Molecular Weight303.13 g/mol
Exact Mass302.00
IUPAC Namepropan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
SMILESCC(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1
InChIInChI=1S/C12H12BrFO3/c1-7(2)17-12(16)11(15)10(13)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3
InChIKeyHKCMPGNWLSJMNZ-UHFFFAOYSA-N
XLogP2.78
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.13
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate
CID 133057244
methyl (2R)-2-bromo-2-(4-fluorophenyl)acetate
CID 41166941
1-(4-fluorophenyl)ethyl acetate
CID 11286838
[(1S)-1-(4-fluorophenyl)ethyl] acetate
CID 11194691
1,1-bis(4-fluorophenyl)-3-methylbutan-2-one
CID 58378623
propan-2-yl (2S)-2-bromo-2-phenylacetate
CID 124636083
methyl 2-bromo-3-(4-fluorophenyl)butanoate
CID 83665504
[(1S)-1-(4-fluorophenyl)-2-oxo-2-propan-2-yloxyethyl] benzoate
CID 177399488
propan-2-yl 4-(4-fluorophenyl)-2-hydroxyiminobutanoate
CID 73432748
(2R)-2-(4-fluorophenyl)propanoic acid
CID 7005040
[(1S)-1-(4-fluorophenyl)ethyl] 2-hydroxybenzoate
CID 7890575
2-bromo-2-(4-fluorophenyl)-1-(4-methylthiophen-2-yl)ethanone
CID 18463545

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The IUPAC name of propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate (CID 133056790) is propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The canonical SMILES for propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate is CC(C)OC(=O)C(=O)C(Br)c1ccc(F)cc1.
What is the InChIKey of propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
The InChIKey is HKCMPGNWLSJMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrFO3/c1-7(2)17-12(16)11(15)10(13)8-3-5-9(14)6-4-8/h3-7,10H,1-2H3.
What are the key properties of propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate?
propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate has a molecular weight of 303.13 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-bromo-3-(4-fluorophenyl)-2-oxopropanoate is sourced from PubChem (CID 133056790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).