1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one

C13H16BrFO2 — CID 116707531

IUPAC1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFO2/c1-3-13(17-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLFWGVXLHFDREJM-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.51
Rot. Bonds6

About 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one

1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one (PubChem CID 116707531) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one.

Molecular Properties

Compound Name1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
PubChem CID116707531
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one
SMILESCCOC(CC)C(=O)Cc1ccc(F)cc1Br
InChIInChI=1S/C13H16BrFO2/c1-3-13(17-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,13H,3-4,7H2,1-2H3
InChIKeyLFWGVXLHFDREJM-UHFFFAOYSA-N
XLogP3.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-fluorophenyl)-3-ethoxybutan-2-one
CID 64540053
1-(2-bromo-4-fluorophenyl)-4-ethyl-3-hydroxyhexan-2-one
CID 103458428
1-(2-bromo-4-fluorophenyl)-4-methylhexan-2-one
CID 114967996
1-(2-bromo-5-fluorophenyl)-3-ethoxy-4-methylpentan-2-one
CID 116708626
1-(4-fluoro-2-methylphenyl)-3-methoxypentan-2-one
CID 114347367
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4,4-dimethylpentan-2-ol
CID 116713553
1-(3-bromophenyl)-3-ethoxypentan-2-one
CID 116707451
1-(2-bromo-4-fluorophenyl)-4,5,5-trimethylhexan-2-one
CID 114967990
1-(2-chloro-5-fluorophenyl)-3-ethoxyhexan-2-one
CID 102617817
3-(2-bromo-4-fluorophenyl)-1,1-diethoxypropan-2-amine
CID 79496447
2-ethoxy-1-(5-fluoro-2-methoxyphenyl)butan-1-one
CID 116707692
1-(2-bromo-4-fluorophenyl)-3-ethoxy-4-methylpentan-2-ol
CID 116712395

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one?
The IUPAC name of 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one (CID 116707531) is 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one.
What is the SMILES notation for 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one?
The canonical SMILES for 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one is CCOC(CC)C(=O)Cc1ccc(F)cc1Br.
What is the InChIKey of 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one?
The InChIKey is LFWGVXLHFDREJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-3-13(17-4-2)12(16)7-9-5-6-10(15)8-11(9)14/h5-6,8,13H,3-4,7H2,1-2H3.
What are the key properties of 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one?
1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one has a molecular weight of 303.17 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-fluorophenyl)-3-ethoxypentan-2-one is sourced from PubChem (CID 116707531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).