1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione

C15H10BrFO2 — CID 131954889

IUPAC1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H10BrFO2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKeyNONWBQYIMDRQFH-UHFFFAOYSA-N
MW321.15 g/mol
LogP4.04
Rot. Bonds4

About 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione

1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione (PubChem CID 131954889) has the molecular formula C15H10BrFO2 and a molecular weight of 321.15 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
PubChem CID131954889
Molecular FormulaC15H10BrFO2
Molecular Weight321.15 g/mol
Exact Mass319.98
IUPAC Name1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione
SMILESO=C(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1
InChIInChI=1S/C15H10BrFO2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2
InChIKeyNONWBQYIMDRQFH-UHFFFAOYSA-N
XLogP4.04
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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CID 3403604
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1-(4-bromophenyl)-2-(N-ethyl-4-fluoroanilino)ethanone
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1-(4-bromophenyl)-3-methylbut-3-en-1-one
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4-(4-bromophenyl)-1-phenylbutane-1,2,4-trione
CID 162997615
2-(bromoamino)-1-(4-bromophenyl)ethanone
CID 86670861
1-(4-bromophenyl)-2-(2-chloro-5-fluorophenyl)ethanone
CID 102617586
1-(4-bromophenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105373145
(3R)-3-(4-bromoanilino)-3-(4-fluorophenyl)-1-phenylpropan-1-one
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CID 173013220

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione?
The IUPAC name of 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione (CID 131954889) is 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione.
What is the SMILES notation for 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione?
The canonical SMILES for 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione is O=C(CC(=O)c1ccc(Br)cc1)c1ccc(F)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione?
The InChIKey is NONWBQYIMDRQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFO2/c16-12-5-1-10(2-6-12)14(18)9-15(19)11-3-7-13(17)8-4-11/h1-8H,9H2.
What are the key properties of 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione?
1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione has a molecular weight of 321.15 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-(4-fluorophenyl)propane-1,3-dione is sourced from PubChem (CID 131954889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).