3-(4-bromo-2-fluorophenyl)-3-oxopropanal

C9H6BrFO2 — CID 82967650

IUPAC3-(4-bromo-2-fluorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2
InChIKeyWTJZPOCJLFPOPE-UHFFFAOYSA-N
MW245.05 g/mol
LogP2.36
Rot. Bonds3

About 3-(4-bromo-2-fluorophenyl)-3-oxopropanal

3-(4-bromo-2-fluorophenyl)-3-oxopropanal (PubChem CID 82967650) has the molecular formula C9H6BrFO2 and a molecular weight of 245.05 g/mol. Its IUPAC name is 3-(4-bromo-2-fluorophenyl)-3-oxopropanal.

Molecular Properties

Compound Name3-(4-bromo-2-fluorophenyl)-3-oxopropanal
PubChem CID82967650
Molecular FormulaC9H6BrFO2
Molecular Weight245.05 g/mol
Exact Mass243.95
IUPAC Name3-(4-bromo-2-fluorophenyl)-3-oxopropanal
SMILESO=CCC(=O)c1ccc(Br)cc1F
InChIInChI=1S/C9H6BrFO2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2
InChIKeyWTJZPOCJLFPOPE-UHFFFAOYSA-N
XLogP2.36
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.05
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] formate
CID 90436030
1,2-bis(4-bromo-2-fluorophenyl)ethanone
CID 114905955
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
1-(4-bromo-2-fluorophenyl)-2-thiophen-2-ylethanone
CID 61056501
3-(2,5-difluorophenyl)-3-oxopropanal
CID 43114709
1-(4-bromo-2-fluorophenyl)-3-(3,4,5-trifluorophenyl)propan-1-one
CID 24726632
1-(4-bromo-2-fluorophenyl)hex-4-yn-1-one
CID 114905936
2-(4-bromo-2-fluorophenyl)-1-(4-chloro-2-fluorophenyl)ethanone
CID 63081571
[2-(4-bromo-2-fluorophenyl)-2-oxoethyl] thiocyanate
CID 86618605
2-bromo-1-(4-bromo-2-fluorophenyl)-2,2-difluoroethanone
CID 130137043
1-(4-bromo-2-fluorophenyl)-5-methylhexan-1-one
CID 114905932
methyl 5-(4-bromo-2-fluorophenyl)-5-oxopentanoate
CID 146010769

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-oxopropanal?
The IUPAC name of 3-(4-bromo-2-fluorophenyl)-3-oxopropanal (CID 82967650) is 3-(4-bromo-2-fluorophenyl)-3-oxopropanal.
What is the SMILES notation for 3-(4-bromo-2-fluorophenyl)-3-oxopropanal?
The canonical SMILES for 3-(4-bromo-2-fluorophenyl)-3-oxopropanal is O=CCC(=O)c1ccc(Br)cc1F.
What is the InChIKey of 3-(4-bromo-2-fluorophenyl)-3-oxopropanal?
The InChIKey is WTJZPOCJLFPOPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrFO2/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,4-5H,3H2.
What are the key properties of 3-(4-bromo-2-fluorophenyl)-3-oxopropanal?
3-(4-bromo-2-fluorophenyl)-3-oxopropanal has a molecular weight of 245.05 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluorophenyl)-3-oxopropanal is sourced from PubChem (CID 82967650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).