[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium

C10H9BrFO3+ — CID 164966859

IUPAC[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
SMILESO=C([OH2+])CCC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFO3/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)/p+1
InChIKeyCPCPRUNEADZJOC-UHFFFAOYSA-O
MW276.08 g/mol
LogP1.80
Rot. Bonds4

About [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium

[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium (PubChem CID 164966859) has the molecular formula C10H9BrFO3+ and a molecular weight of 276.08 g/mol. Its IUPAC name is [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium.

Molecular Properties

Compound Name[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
PubChem CID164966859
Molecular FormulaC10H9BrFO3+
Molecular Weight276.08 g/mol
Exact Mass274.97
IUPAC Name[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium
SMILESO=C([OH2+])CCC(=O)c1ccc(F)cc1Br
InChIInChI=1S/C10H8BrFO3/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)/p+1
InChIKeyCPCPRUNEADZJOC-UHFFFAOYSA-O
XLogP1.80
TPSA57.04 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.08
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-fluorophenyl)-5-hydroxypentane-1,4-dione
CID 146417198
1-(2-bromo-4-fluorophenyl)-2-(2-bromo-5-fluorophenyl)ethanone
CID 114968179
2-[3-(2-bromo-4-fluorophenyl)-3-oxopropyl]isoindole-1,3-dione
CID 70062722
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
2-bromo-4-fluorobenzohydrazide
CID 16780865
(2-bromo-4-fluorophenyl)-(2,4-difluorophenyl)methanone
CID 43160008
1-(2-bromo-4-fluorophenyl)-2-(2,5-dimethylphenyl)ethanone
CID 63527175
1-(2-bromo-4-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056276
1-(2-bromo-4-fluorophenyl)-2-naphthalen-1-ylethanone
CID 63528898
1-(2-bromo-4-fluorophenyl)prop-2-yn-1-one
CID 114978563
1-(2,4-dibromophenyl)-4-methylpent-4-en-1-one
CID 107944764
2-(3-bromo-2,6-difluorophenyl)-1-(2,4-difluorophenyl)ethanone
CID 106266059

Frequently Asked Questions

What is the IUPAC name of [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium?
The IUPAC name of [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium (CID 164966859) is [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium.
What is the SMILES notation for [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium?
The canonical SMILES for [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium is O=C([OH2+])CCC(=O)c1ccc(F)cc1Br.
What is the InChIKey of [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium?
The InChIKey is CPCPRUNEADZJOC-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H8BrFO3/c11-8-5-6(12)1-2-7(8)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)/p+1.
What are the key properties of [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium?
[4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium has a molecular weight of 276.08 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-bromo-4-fluorophenyl)-4-oxobutanoyl]oxidanium is sourced from PubChem (CID 164966859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).