1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione

C14H9BrFNO2 — CID 55130699

IUPAC1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccc(F)c(Br)c1)c1ccncc1
InChIInChI=1S/C14H9BrFNO2/c15-11-7-10(1-2-12(11)16)14(19)8-13(18)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyXXVLNEFZPXRTIA-UHFFFAOYSA-N
MW322.13 g/mol
LogP3.44
Rot. Bonds4

About 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione

1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione (PubChem CID 55130699) has the molecular formula C14H9BrFNO2 and a molecular weight of 322.13 g/mol. Its IUPAC name is 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione.

Molecular Properties

Compound Name1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
PubChem CID55130699
Molecular FormulaC14H9BrFNO2
Molecular Weight322.13 g/mol
Exact Mass320.98
IUPAC Name1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione
SMILESO=C(CC(=O)c1ccc(F)c(Br)c1)c1ccncc1
InChIInChI=1S/C14H9BrFNO2/c15-11-7-10(1-2-12(11)16)14(19)8-13(18)9-3-5-17-6-4-9/h1-7H,8H2
InChIKeyXXVLNEFZPXRTIA-UHFFFAOYSA-N
XLogP3.44
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.13
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(3-bromo-4-fluorophenyl)-3-(4-methylphenyl)propane-1,3-dione
CID 62914265
2-bromo-1-(3-bromo-4-fluorophenyl)ethanone
CID 2782783
1-(3-bromo-4-fluorophenyl)-3-chloropropan-1-one
CID 82122677
(4-amino-3-pyridinyl)-(3-bromo-4-fluorophenyl)methanone
CID 82809025
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
3-bromo-4-fluorobenzoyl bromide
CID 3018761
1-(3-bromo-4-fluorophenyl)pentan-1-one
CID 79736061
1-(3-bromo-4-fluorophenyl)-2-(4-fluorophenyl)ethanone
CID 79737324
(3-bromo-4-fluorophenyl)-(2-bromophenyl)methanone
CID 79736368
1-(3-bromo-4-fluorophenyl)-4-methylpent-4-en-1-one
CID 114473715
(3-bromo-4-fluorophenyl)-(5-fluoro-3-pyridinyl)methanone
CID 82809772

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione?
The IUPAC name of 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione (CID 55130699) is 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione.
What is the SMILES notation for 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione?
The canonical SMILES for 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione is O=C(CC(=O)c1ccc(F)c(Br)c1)c1ccncc1.
What is the InChIKey of 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione?
The InChIKey is XXVLNEFZPXRTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrFNO2/c15-11-7-10(1-2-12(11)16)14(19)8-13(18)9-3-5-17-6-4-9/h1-7H,8H2.
What are the key properties of 1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione?
1-(3-bromo-4-fluorophenyl)-3-pyridin-4-ylpropane-1,3-dione has a molecular weight of 322.13 g/mol, XLogP of 3.44, 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-pyridin-4-ylpropane-1,3-dione is sourced from PubChem (CID 55130699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).