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

C13H16BrFO2 — CID 116708070

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

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

1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one (PubChem CID 116708070) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one
PubChem CID116708070
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one
SMILESCCCC(OC)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO2/c1-3-4-13(17-2)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,13H,3-4,8H2,1-2H3
InChIKeyCZXJZOQDNZTMOZ-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-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
CID 114964774
1-(3-bromo-4-fluorophenyl)-3-methoxy-4-methylpentan-2-one
CID 116708373
3-amino-1-(3-bromo-4-fluorophenyl)butan-2-one
CID 116551731
1-(3-fluoro-4-methoxyphenyl)-3-methoxypentan-2-one
CID 116707093
methyl 3-(3-bromo-4-fluorophenyl)-2,2-dimethylpropanoate
CID 117275044
methyl (2S)-2-amino-3-(3-bromo-4-fluorophenyl)propanoate
CID 68768500
1-(2-fluorophenyl)-2-methoxypentan-1-one
CID 116708127
2-[(3-bromo-4-fluorophenyl)methyl]-2-ethoxycarbonylpentanoic acid
CID 103974156
2-[[2-(3-bromo-4-fluorophenyl)acetyl]amino]propanoic acid
CID 119225524
2-(3-bromo-4-fluorophenyl)-N-(1-hydroxypropan-2-yl)acetamide
CID 78905509
1-(2-fluoro-5-methylphenyl)-2-methoxypentan-1-one
CID 116708023
1-(3-bromo-4-fluorophenyl)but-3-en-2-one
CID 103453521

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one (CID 116708070) is 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one is CCCC(OC)C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one?
The InChIKey is CZXJZOQDNZTMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-3-4-13(17-2)12(16)8-9-5-6-11(15)10(14)7-9/h5-7,13H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one?
1-(3-bromo-4-fluorophenyl)-3-methoxyhexan-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-(3-bromo-4-fluorophenyl)-3-methoxyhexan-2-one is sourced from PubChem (CID 116708070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).