3-bromo-3-(4-fluorophenyl)propanal

C9H8BrFO — CID 87206110

IUPAC3-bromo-3-(4-fluorophenyl)propanal
SMILESO=CCC(Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-4,6,9H,5H2
InChIKeyYMUKZZSMBMJJIL-UHFFFAOYSA-N
MW231.06 g/mol
LogP2.85
Rot. Bonds3

About 3-bromo-3-(4-fluorophenyl)propanal

3-bromo-3-(4-fluorophenyl)propanal (PubChem CID 87206110) has the molecular formula C9H8BrFO and a molecular weight of 231.06 g/mol. Its IUPAC name is 3-bromo-3-(4-fluorophenyl)propanal.

Molecular Properties

Compound Name3-bromo-3-(4-fluorophenyl)propanal
PubChem CID87206110
Molecular FormulaC9H8BrFO
Molecular Weight231.06 g/mol
Exact Mass229.97
IUPAC Name3-bromo-3-(4-fluorophenyl)propanal
SMILESO=CCC(Br)c1ccc(F)cc1
InChIInChI=1S/C9H8BrFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-4,6,9H,5H2
InChIKeyYMUKZZSMBMJJIL-UHFFFAOYSA-N
XLogP2.85
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.06
LogP ≤ 52.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-3-(4-fluorophenyl)propanal?
The IUPAC name of 3-bromo-3-(4-fluorophenyl)propanal (CID 87206110) is 3-bromo-3-(4-fluorophenyl)propanal.
What is the SMILES notation for 3-bromo-3-(4-fluorophenyl)propanal?
The canonical SMILES for 3-bromo-3-(4-fluorophenyl)propanal is O=CCC(Br)c1ccc(F)cc1.
What is the InChIKey of 3-bromo-3-(4-fluorophenyl)propanal?
The InChIKey is YMUKZZSMBMJJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrFO/c10-9(5-6-12)7-1-3-8(11)4-2-7/h1-4,6,9H,5H2.
What are the key properties of 3-bromo-3-(4-fluorophenyl)propanal?
3-bromo-3-(4-fluorophenyl)propanal has a molecular weight of 231.06 g/mol, XLogP of 2.85, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-3-(4-fluorophenyl)propanal is sourced from PubChem (CID 87206110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).