(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate

C16H12BrFO3 — CID 55338939

IUPAC(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1F)C(=O)c1ccccc1
InChIInChI=1S/C16H12BrFO3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)13-9-12(17)7-8-14(13)18/h2-10H,1H3
InChIKeyCOLARAWVOSSUIY-UHFFFAOYSA-N
MW351.17 g/mol
LogP4.02
Rot. Bonds4

About (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate

(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate (PubChem CID 55338939) has the molecular formula C16H12BrFO3 and a molecular weight of 351.17 g/mol. Its IUPAC name is (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate.

Molecular Properties

Compound Name(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
PubChem CID55338939
Molecular FormulaC16H12BrFO3
Molecular Weight351.17 g/mol
Exact Mass350.00
IUPAC Name(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate
SMILESCC(OC(=O)c1cc(Br)ccc1F)C(=O)c1ccccc1
InChIInChI=1S/C16H12BrFO3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)13-9-12(17)7-8-14(13)18/h2-10H,1H3
InChIKeyCOLARAWVOSSUIY-UHFFFAOYSA-N
XLogP4.02
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.17
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-bromo-5-fluorobenzoate
CID 55404957
2-(5-bromo-2-fluorophenoxy)-1-phenylpropan-1-one
CID 114674200
(1-oxo-1-phenylpropan-2-yl) 2-fluoro-5-(methylsulfamoyl)benzoate
CID 18127630
(1-oxo-1-phenylpropan-2-yl) 3,4-difluorobenzoate
CID 55375913
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8803561
[(2R)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-fluoro-4-methoxybenzoate
CID 7887906
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 8935415
[(2S)-1-(4-chlorophenyl)-1-oxopropan-2-yl] 2-bromobenzoate
CID 7476787
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-chloro-2-fluorobenzoate
CID 8620507
[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 5-bromo-2-fluorobenzoate
CID 46797050
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7873317
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 5-bromo-2-chlorobenzoate
CID 7950575

Frequently Asked Questions

What is the IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate?
The IUPAC name of (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate (CID 55338939) is (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate.
What is the SMILES notation for (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate?
The canonical SMILES for (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate is CC(OC(=O)c1cc(Br)ccc1F)C(=O)c1ccccc1.
What is the InChIKey of (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate?
The InChIKey is COLARAWVOSSUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO3/c1-10(15(19)11-5-3-2-4-6-11)21-16(20)13-9-12(17)7-8-14(13)18/h2-10H,1H3.
What are the key properties of (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate?
(1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate has a molecular weight of 351.17 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-oxo-1-phenylpropan-2-yl) 5-bromo-2-fluorobenzoate is sourced from PubChem (CID 55338939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).