1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one

C13H16BrFO — CID 114905932

IUPAC1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3
InChIKeyPJEDQOCLFKRIRY-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.60
Rot. Bonds5

About 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one

1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one (PubChem CID 114905932) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one.

Molecular Properties

Compound Name1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
PubChem CID114905932
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
SMILESCC(C)CCCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3
InChIKeyPJEDQOCLFKRIRY-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

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Related Compounds

1-(2,4-dibromophenyl)-5-methylhexan-1-one
CID 107944718
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769
1-(2-bromo-4-chlorophenyl)-5-methylhexan-1-one
CID 107996604
4-bromo-2-fluoro-N,N-bis(3-methylbutyl)benzamide
CID 63525644
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
1-(3-bromo-5-fluorophenyl)-5-methylhexan-1-one
CID 83161742
1-(5-fluoro-2-methylphenyl)-5-methylhexan-1-one
CID 83157845
5-methyl-1-(3,4,5-trifluorophenyl)hexan-1-one
CID 83158869
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
3-(4-bromo-2-fluorophenyl)-3-oxopropanal
CID 82967650

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one?
The IUPAC name of 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one (CID 114905932) is 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one.
What is the SMILES notation for 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one?
The canonical SMILES for 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one is CC(C)CCCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one?
The InChIKey is PJEDQOCLFKRIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-9(2)4-3-5-13(16)11-7-6-10(14)8-12(11)15/h6-9H,3-5H2,1-2H3.
What are the key properties of 1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one?
1-(4-bromo-2-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-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one is sourced from PubChem (CID 114905932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).