5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione

C12H10BrFO2 — CID 81442201

IUPAC5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H10BrFO2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2
InChIKeyIPQUTFWVQTYWSR-UHFFFAOYSA-N
MW285.11 g/mol
LogP2.99
Rot. Bonds1

About 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione

5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione (PubChem CID 81442201) has the molecular formula C12H10BrFO2 and a molecular weight of 285.11 g/mol. Its IUPAC name is 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione.

Molecular Properties

Compound Name5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione
PubChem CID81442201
Molecular FormulaC12H10BrFO2
Molecular Weight285.11 g/mol
Exact Mass283.98
IUPAC Name5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione
SMILESO=C1CC(=O)CC(c2ccc(Br)c(F)c2)C1
InChIInChI=1S/C12H10BrFO2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2
InChIKeyIPQUTFWVQTYWSR-UHFFFAOYSA-N
XLogP2.99
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.11
LogP ≤ 52.99
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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Frequently Asked Questions

What is the IUPAC name of 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione?
The IUPAC name of 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione (CID 81442201) is 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione.
What is the SMILES notation for 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione?
The canonical SMILES for 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione is O=C1CC(=O)CC(c2ccc(Br)c(F)c2)C1.
What is the InChIKey of 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione?
The InChIKey is IPQUTFWVQTYWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrFO2/c13-11-2-1-7(5-12(11)14)8-3-9(15)6-10(16)4-8/h1-2,5,8H,3-4,6H2.
What are the key properties of 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione?
5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione has a molecular weight of 285.11 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromo-3-fluorophenyl)cyclohexane-1,3-dione is sourced from PubChem (CID 81442201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).