1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one

C13H16BrFO — CID 114964774

IUPAC1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO/c1-3-4-9(2)13(16)8-10-5-6-12(15)11(14)7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKABDXYULADQDFG-UHFFFAOYSA-N
MW287.17 g/mol
LogP4.14
Rot. Bonds5

About 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one

1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one (PubChem CID 114964774) has the molecular formula C13H16BrFO and a molecular weight of 287.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
PubChem CID114964774
Molecular FormulaC13H16BrFO
Molecular Weight287.17 g/mol
Exact Mass286.04
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one
SMILESCCCC(C)C(=O)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C13H16BrFO/c1-3-4-9(2)13(16)8-10-5-6-12(15)11(14)7-10/h5-7,9H,3-4,8H2,1-2H3
InChIKeyKABDXYULADQDFG-UHFFFAOYSA-N
XLogP4.14
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 ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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1-(4-iodophenyl)-3-methylhexan-2-one
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CID 78905509
4-amino-1-(3-bromo-4-fluorophenyl)-5-methylhexan-2-one
CID 116606300
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one (CID 114964774) is 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one is CCCC(C)C(=O)Cc1ccc(F)c(Br)c1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one?
The InChIKey is KABDXYULADQDFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO/c1-3-4-9(2)13(16)8-10-5-6-12(15)11(14)7-10/h5-7,9H,3-4,8H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one?
1-(3-bromo-4-fluorophenyl)-3-methylhexan-2-one has a molecular weight of 287.17 g/mol, XLogP of 4.14, 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)-3-methylhexan-2-one is sourced from PubChem (CID 114964774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).