1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione

C16H12BrFO2 — CID 62914265

IUPAC1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H12BrFO2/c1-10-2-4-11(5-3-10)15(19)9-16(20)12-6-7-14(18)13(17)8-12/h2-8H,9H2,1H3
InChIKeyPQJLJLOKQNMUPH-UHFFFAOYSA-N
MW335.17 g/mol
LogP4.35
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione

1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione (PubChem CID 62914265) has the molecular formula C16H12BrFO2 and a molecular weight of 335.17 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
PubChem CID62914265
Molecular FormulaC16H12BrFO2
Molecular Weight335.17 g/mol
Exact Mass334.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
SMILESCc1ccc(C(=O)CC(=O)c2ccc(F)c(Br)c2)cc1
InChIInChI=1S/C16H12BrFO2/c1-10-2-4-11(5-3-10)15(19)9-16(20)12-6-7-14(18)13(17)8-12/h2-8H,9H2,1H3
InChIKeyPQJLJLOKQNMUPH-UHFFFAOYSA-N
XLogP4.35
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.17
LogP ≤ 54.35
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

1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
CID 55130699
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
3-bromo-4-fluorobenzoyl bromide
CID 3018761
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)urea
CID 115663057
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
1-(3-bromo-4-fluorophenyl)-5-methylhexan-1-one
CID 83161748
(3-bromo-4-fluorophenyl)-(2-bromophenyl)methanone
CID 79736368

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione (CID 62914265) is 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione is Cc1ccc(C(=O)CC(=O)c2ccc(F)c(Br)c2)cc1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione?
The InChIKey is PQJLJLOKQNMUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrFO2/c1-10-2-4-11(5-3-10)15(19)9-16(20)12-6-7-14(18)13(17)8-12/h2-8H,9H2,1H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione?
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione has a molecular weight of 335.17 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione is sourced from PubChem (CID 62914265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).