1-(3-bromo-4-fluorophenyl)pentan-1-one

C11H12BrFO — CID 79736061

IUPAC1-(3-bromo-4-fluorophenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7H,2-4H2,1H3
InChIKeyUPSUGFYXYREHGG-UHFFFAOYSA-N
MW259.12 g/mol
LogP3.96
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)pentan-1-one

1-(3-bromo-4-fluorophenyl)pentan-1-one (PubChem CID 79736061) has the molecular formula C11H12BrFO and a molecular weight of 259.12 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)pentan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)pentan-1-one
PubChem CID79736061
Molecular FormulaC11H12BrFO
Molecular Weight259.12 g/mol
Exact Mass258.01
IUPAC Name1-(3-bromo-4-fluorophenyl)pentan-1-one
SMILESCCCCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C11H12BrFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7H,2-4H2,1H3
InChIKeyUPSUGFYXYREHGG-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.12
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(4-fluoro-3-methylphenyl)pentan-1-one
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1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
1-(3,4-difluorophenyl)heptan-1-one
CID 62622808
1-(4-bromo-3-methylphenyl)pentan-1-one
CID 54759050
1-(3-bromo-4-methoxyphenyl)pentan-1-one
CID 43161744
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
3-bromo-N,N-dibutyl-4-fluorobenzamide
CID 103706821
1-(4-fluoro-3-methylphenyl)octan-1-one
CID 55186778
1-(3-bromo-4-methylphenyl)undecan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)pentan-1-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)pentan-1-one (CID 79736061) is 1-(3-bromo-4-fluorophenyl)pentan-1-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)pentan-1-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)pentan-1-one is CCCCC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)pentan-1-one?
The InChIKey is UPSUGFYXYREHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO/c1-2-3-4-11(14)8-5-6-10(13)9(12)7-8/h5-7H,2-4H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)pentan-1-one?
1-(3-bromo-4-fluorophenyl)pentan-1-one has a molecular weight of 259.12 g/mol, XLogP of 3.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)pentan-1-one is sourced from PubChem (CID 79736061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).