2-(4-bromophenyl)-2-cyclobutylacetaldehyde

C12H13BrO — CID 115047072

IUPAC2-(4-bromophenyl)-2-cyclobutylacetaldehyde
SMILESO=CC(c1ccc(Br)cc1)C1CCC1
InChIInChI=1S/C12H13BrO/c13-11-6-4-10(5-7-11)12(8-14)9-2-1-3-9/h4-9,12H,1-3H2
InChIKeyXLMMSEBMHFACDB-UHFFFAOYSA-N
MW253.14 g/mol
LogP3.53
Rot. Bonds3

About 2-(4-bromophenyl)-2-cyclobutylacetaldehyde

2-(4-bromophenyl)-2-cyclobutylacetaldehyde (PubChem CID 115047072) has the molecular formula C12H13BrO and a molecular weight of 253.14 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-cyclobutylacetaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-cyclobutylacetaldehyde
PubChem CID115047072
Molecular FormulaC12H13BrO
Molecular Weight253.14 g/mol
Exact Mass252.01
IUPAC Name2-(4-bromophenyl)-2-cyclobutylacetaldehyde
SMILESO=CC(c1ccc(Br)cc1)C1CCC1
InChIInChI=1S/C12H13BrO/c13-11-6-4-10(5-7-11)12(8-14)9-2-1-3-9/h4-9,12H,1-3H2
InChIKeyXLMMSEBMHFACDB-UHFFFAOYSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.14
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenyl)-2-cyclopentylacetaldehyde
CID 102576146
2-cyclopentyl-2-(4-fluorophenyl)acetaldehyde
CID 105458969
2-cyclopentyl-2-(3,4-dichlorophenyl)acetaldehyde
CID 87324074
2-cyclopropyl-2-(4-ethylphenyl)acetaldehyde
CID 12603975
1-bromo-4-[cyclopentyl(fluoro)methyl]benzene
CID 115047951
1-bromo-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165570
2-phenyl-2-piperidin-4-ylacetaldehyde;hydrochloride
CID 88699147
(2R)-2-(4-bromophenyl)propanal
CID 39243198
1-bromo-4-(2-bromo-1-cyclohexylethyl)benzene
CID 82946371
(2R)-2-[(1R)-1-(4-bromophenyl)prop-2-enyl]cyclohexan-1-one
CID 139116608
3-(3-bromophenyl)-3-cyclobutylpropanal
CID 115049694
2-cyclopropyl-2-pyridin-3-ylacetaldehyde
CID 83826601

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-cyclobutylacetaldehyde?
The IUPAC name of 2-(4-bromophenyl)-2-cyclobutylacetaldehyde (CID 115047072) is 2-(4-bromophenyl)-2-cyclobutylacetaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-2-cyclobutylacetaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-2-cyclobutylacetaldehyde is O=CC(c1ccc(Br)cc1)C1CCC1.
What is the InChIKey of 2-(4-bromophenyl)-2-cyclobutylacetaldehyde?
The InChIKey is XLMMSEBMHFACDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO/c13-11-6-4-10(5-7-11)12(8-14)9-2-1-3-9/h4-9,12H,1-3H2.
What are the key properties of 2-(4-bromophenyl)-2-cyclobutylacetaldehyde?
2-(4-bromophenyl)-2-cyclobutylacetaldehyde has a molecular weight of 253.14 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-cyclobutylacetaldehyde is sourced from PubChem (CID 115047072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).