1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one

C13H16BrFO — CID 83161748

IUPAC1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)10-6-7-12(15)11(14)8-10/h6-9H,3-5H2,1-2H3
InChIKeyYMRGSIHLVQCUOW-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.60
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one

1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one (PubChem CID 83161748) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
PubChem CID83161748
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)10-6-7-12(15)11(14)8-10/h6-9H,3-5H2,1-2H3
InChIKeyYMRGSIHLVQCUOW-UHFFFAOYSA-N
XLogP4.60
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.17
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(4-chloro-3-fluorophenyl)-5-methylhexan-1-one
CID 107996603
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
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-bromo-5-fluorophenyl)-5-methylhexan-1-one
CID 83161742
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
CID 107996604
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
1-(3-iodophenyl)-5-methylhexan-1-one
CID 115795463

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one (CID 83161748) is 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one?
The InChIKey is YMRGSIHLVQCUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)10-6-7-12(15)11(14)8-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one?
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one has a molecular weight of 287.17 g/mol, XLogP of 4.60, 5 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)-5-methylhexan-1-one is sourced from PubChem (CID 83161748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).