1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione

C15H12BrFO3 — CID 62913901

IUPAC1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc(F)c(Br)c2)c(C)o1
InChIInChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)15(19)7-14(18)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKeySHKXMMSJEQIINF-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.25
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione

1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (PubChem CID 62913901) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
PubChem CID62913901
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2ccc(F)c(Br)c2)c(C)o1
InChIInChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)15(19)7-14(18)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3
InChIKeySHKXMMSJEQIINF-UHFFFAOYSA-N
XLogP4.25
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.16
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 82967731
1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 43321253
1-(2,5-dimethylfuran-3-yl)-3-(4-nitrophenyl)propane-1,3-dione
CID 43321283
1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
CID 55130699
ethyl 4-(3-bromo-4-fluorophenyl)-2,4-dioxobutanoate
CID 62915178
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
(3-bromo-4-fluorophenyl)-(5-methylfuran-2-yl)methanone
CID 79735004
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
N-(4-bromo-3-fluorophenyl)-2,5-dimethylfuran-3-carboxamide
CID 65431807
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (CID 62913901) is 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2ccc(F)c(Br)c2)c(C)o1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The InChIKey is SHKXMMSJEQIINF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)15(19)7-14(18)10-3-4-13(17)12(16)6-10/h3-6H,7H2,1-2H3.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione has a molecular weight of 339.16 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 62913901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).