1-(3,5-dibromophenyl)-3-methylhexan-1-one

C13H16Br2O — CID 107976668

IUPAC1-(3,5-dibromophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H16Br2O/c1-3-4-9(2)5-13(16)10-6-11(14)8-12(15)7-10/h6-9H,3-5H2,1-2H3
InChIKeyIRJHLKYQRFCTAC-UHFFFAOYSA-N
MW348.08 g/mol
LogP5.22
Rot. Bonds5

About 1-(3,5-dibromophenyl)-3-methylhexan-1-one

1-(3,5-dibromophenyl)-3-methylhexan-1-one (PubChem CID 107976668) has the molecular formula C13H16Br2O and a molecular weight of 348.08 g/mol. Its IUPAC name is 1-(3,5-dibromophenyl)-3-methylhexan-1-one.

Molecular Properties

Compound Name1-(3,5-dibromophenyl)-3-methylhexan-1-one
PubChem CID107976668
Molecular FormulaC13H16Br2O
Molecular Weight348.08 g/mol
Exact Mass345.96
IUPAC Name1-(3,5-dibromophenyl)-3-methylhexan-1-one
SMILESCCCC(C)CC(=O)c1cc(Br)cc(Br)c1
InChIInChI=1S/C13H16Br2O/c1-3-4-9(2)5-13(16)10-6-11(14)8-12(15)7-10/h6-9H,3-5H2,1-2H3
InChIKeyIRJHLKYQRFCTAC-UHFFFAOYSA-N
XLogP5.22
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.08
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3,5-dimethylphenyl)-3-methylhexan-1-one
CID 114968692
3-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 62620644
1-(2,4-dibromophenyl)-3-methylhexan-1-one
CID 107944387
1-(5-bromo-2-chlorophenyl)-3-methylhexan-1-one
CID 114968707
3-methyl-1-naphthalen-2-ylhexan-1-one
CID 55187540
3-methyl-1-(2,4,6-trimethylphenyl)hexan-1-one
CID 14871792
1-(2-bromo-5-methoxyphenyl)-3-methylhexan-1-one
CID 105091419
1-(3-amino-5-bromophenyl)-3-ethylheptan-1-one
CID 116597033
1-(2,3-dihydro-1H-indol-5-yl)-3-methylhexan-1-one
CID 116554160
1-(3-bromophenyl)-2-(2-methylpentoxy)ethanone
CID 103284438
1-(2,4-dichlorophenyl)-3-methylhexan-1-one
CID 114968710
1-(3-bromo-5-fluorophenyl)-3-ethylpentan-1-one
CID 82920792

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dibromophenyl)-3-methylhexan-1-one?
The IUPAC name of 1-(3,5-dibromophenyl)-3-methylhexan-1-one (CID 107976668) is 1-(3,5-dibromophenyl)-3-methylhexan-1-one.
What is the SMILES notation for 1-(3,5-dibromophenyl)-3-methylhexan-1-one?
The canonical SMILES for 1-(3,5-dibromophenyl)-3-methylhexan-1-one is CCCC(C)CC(=O)c1cc(Br)cc(Br)c1.
What is the InChIKey of 1-(3,5-dibromophenyl)-3-methylhexan-1-one?
The InChIKey is IRJHLKYQRFCTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16Br2O/c1-3-4-9(2)5-13(16)10-6-11(14)8-12(15)7-10/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(3,5-dibromophenyl)-3-methylhexan-1-one?
1-(3,5-dibromophenyl)-3-methylhexan-1-one has a molecular weight of 348.08 g/mol, XLogP of 5.22, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dibromophenyl)-3-methylhexan-1-one is sourced from PubChem (CID 107976668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).