5-(4-bromophenyl)-5-methylhexan-2-one

C13H17BrO — CID 153037785

IUPAC5-(4-bromophenyl)-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO/c1-10(15)8-9-13(2,3)11-4-6-12(14)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyVFBZQPMYTZUANP-UHFFFAOYSA-N
MW269.18 g/mol
LogP4.10
Rot. Bonds4

About 5-(4-bromophenyl)-5-methylhexan-2-one

5-(4-bromophenyl)-5-methylhexan-2-one (PubChem CID 153037785) has the molecular formula C13H17BrO and a molecular weight of 269.18 g/mol. Its IUPAC name is 5-(4-bromophenyl)-5-methylhexan-2-one.

Molecular Properties

Compound Name5-(4-bromophenyl)-5-methylhexan-2-one
PubChem CID153037785
Molecular FormulaC13H17BrO
Molecular Weight269.18 g/mol
Exact Mass268.05
IUPAC Name5-(4-bromophenyl)-5-methylhexan-2-one
SMILESCC(=O)CCC(C)(C)c1ccc(Br)cc1
InChIInChI=1S/C13H17BrO/c1-10(15)8-9-13(2,3)11-4-6-12(14)7-5-11/h4-7H,8-9H2,1-3H3
InChIKeyVFBZQPMYTZUANP-UHFFFAOYSA-N
XLogP4.10
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 5-(4-bromophenyl)-5-methylhexan-2-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

6-(4-hydroxyphenyl)-6-methylheptan-2-one
CID 19865043
6-methyl-6-[4-(trifluoromethyl)phenyl]heptan-2-one
CID 148726811
1-bromo-4-(1-fluoro-2-methylpropan-2-yl)benzene
CID 86730298
N-[2-(4-bromophenyl)-2-methylpropyl]-3-sulfanylpropanamide
CID 115168128
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
3-(4-bromophenyl)-N-ethyl-3-methylbutan-1-amine
CID 79829851
[2-(4-bromophenyl)-2-hydroxypropyl] acetate
CID 126832799
4-(4-bromo-2-methylbutan-2-yl)benzoic acid
CID 54011143
methyl 4-[[2-(4-bromophenyl)-2-methylpropyl]amino]butanoate
CID 115233542
(2R,3R)-2,3-bis(4-bromophenyl)butane-2,3-diol
CID 100920235
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
4-bromo-N-[2-(4-chlorophenyl)-2-methylpropyl]benzamide
CID 113090383

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-5-methylhexan-2-one?
The IUPAC name of 5-(4-bromophenyl)-5-methylhexan-2-one (CID 153037785) is 5-(4-bromophenyl)-5-methylhexan-2-one.
What is the SMILES notation for 5-(4-bromophenyl)-5-methylhexan-2-one?
The canonical SMILES for 5-(4-bromophenyl)-5-methylhexan-2-one is CC(=O)CCC(C)(C)c1ccc(Br)cc1.
What is the InChIKey of 5-(4-bromophenyl)-5-methylhexan-2-one?
The InChIKey is VFBZQPMYTZUANP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrO/c1-10(15)8-9-13(2,3)11-4-6-12(14)7-5-11/h4-7H,8-9H2,1-3H3.
What are the key properties of 5-(4-bromophenyl)-5-methylhexan-2-one?
5-(4-bromophenyl)-5-methylhexan-2-one has a molecular weight of 269.18 g/mol, XLogP of 4.10, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-5-methylhexan-2-one is sourced from PubChem (CID 153037785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).