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

C15H12BrFO3 — CID 82967731

IUPAC1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2cc(Br)ccc2F)c(C)o1
InChIInChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)14(18)7-15(19)12-6-10(16)3-4-13(12)17/h3-6H,7H2,1-2H3
InChIKeyWYHDJYVWPRAPTP-UHFFFAOYSA-N
MW339.16 g/mol
LogP4.25
Rot. Bonds4

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

1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (PubChem CID 82967731) has the molecular formula C15H12BrFO3 and a molecular weight of 339.16 g/mol. Its IUPAC name is 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.

Molecular Properties

Compound Name1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
PubChem CID82967731
Molecular FormulaC15H12BrFO3
Molecular Weight339.16 g/mol
Exact Mass338.00
IUPAC Name1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
SMILESCc1cc(C(=O)CC(=O)c2cc(Br)ccc2F)c(C)o1
InChIInChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)14(18)7-15(19)12-6-10(16)3-4-13(12)17/h3-6H,7H2,1-2H3
InChIKeyWYHDJYVWPRAPTP-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-(3-bromo-4-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 62913901
1-(3-bromophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione
CID 43321253
1-(2,5-dimethylfuran-3-yl)-3-phenylpropane-1,3-dione
CID 43321269
2-(5-bromo-2-methoxyphenyl)-1-(2,5-dimethylfuran-3-yl)ethanone
CID 114964598
methyl 3-(2,5-dimethylfuran-3-yl)-3-oxopropanoate
CID 79679462
N-[(Z)-(4-bromo-2-fluorophenyl)methylideneamino]-2,5-dimethylfuran-3-carboxamide
CID 8518529
1-(2,5-dimethylfuran-3-yl)-2-(methylamino)ethanone
CID 96737699
4-amino-1-(5-bromo-2-fluorophenyl)butan-1-one
CID 116553327
1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutan-1-one
CID 79953274
ethyl 5-bromo-2-fluorobenzoate
CID 21113016
N'-(4-bromobenzoyl)-2,5-dimethylfuran-3-carbohydrazide
CID 2715709
[4-bromo-2-(trifluoromethyl)phenyl]-(2,5-dimethylfuran-3-yl)methanone
CID 107332666

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The IUPAC name of 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione (CID 82967731) is 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione.
What is the SMILES notation for 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The canonical SMILES for 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is Cc1cc(C(=O)CC(=O)c2cc(Br)ccc2F)c(C)o1.
What is the InChIKey of 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
The InChIKey is WYHDJYVWPRAPTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrFO3/c1-8-5-11(9(2)20-8)14(18)7-15(19)12-6-10(16)3-4-13(12)17/h3-6H,7H2,1-2H3.
What are the key properties of 1-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione?
1-(5-bromo-2-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-(5-bromo-2-fluorophenyl)-3-(2,5-dimethylfuran-3-yl)propane-1,3-dione is sourced from PubChem (CID 82967731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).