2,2-dibromo-2-(4-fluorophenyl)acetaldehyde

C8H5Br2FO — CID 87515928

IUPAC2,2-dibromo-2-(4-fluorophenyl)acetaldehyde
SMILESO=CC(Br)(Br)c1ccc(F)cc1
InChIInChI=1S/C8H5Br2FO/c9-8(10,5-12)6-1-3-7(11)4-2-6/h1-5H
InChIKeyBNHDKFWYBLDOSP-UHFFFAOYSA-N
MW295.93 g/mol
LogP2.97
Rot. Bonds2

About 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde

2,2-dibromo-2-(4-fluorophenyl)acetaldehyde (PubChem CID 87515928) has the molecular formula C8H5Br2FO and a molecular weight of 295.93 g/mol. Its IUPAC name is 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde.

Molecular Properties

Compound Name2,2-dibromo-2-(4-fluorophenyl)acetaldehyde
PubChem CID87515928
Molecular FormulaC8H5Br2FO
Molecular Weight295.93 g/mol
Exact Mass293.87
IUPAC Name2,2-dibromo-2-(4-fluorophenyl)acetaldehyde
SMILESO=CC(Br)(Br)c1ccc(F)cc1
InChIInChI=1S/C8H5Br2FO/c9-8(10,5-12)6-1-3-7(11)4-2-6/h1-5H
InChIKeyBNHDKFWYBLDOSP-UHFFFAOYSA-N
XLogP2.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.93
LogP ≤ 52.97
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 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde?
The IUPAC name of 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde (CID 87515928) is 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde.
What is the SMILES notation for 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde?
The canonical SMILES for 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde is O=CC(Br)(Br)c1ccc(F)cc1.
What is the InChIKey of 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde?
The InChIKey is BNHDKFWYBLDOSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5Br2FO/c9-8(10,5-12)6-1-3-7(11)4-2-6/h1-5H.
What are the key properties of 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde?
2,2-dibromo-2-(4-fluorophenyl)acetaldehyde has a molecular weight of 295.93 g/mol, XLogP of 2.97, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dibromo-2-(4-fluorophenyl)acetaldehyde is sourced from PubChem (CID 87515928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).