3-(3-bromophenyl)-3-cyclobutylpropanal

C13H15BrO — CID 115049694

IUPAC3-(3-bromophenyl)-3-cyclobutylpropanal
SMILESO=CCC(c1cccc(Br)c1)C1CCC1
InChIInChI=1S/C13H15BrO/c14-12-6-2-5-11(9-12)13(7-8-15)10-3-1-4-10/h2,5-6,8-10,13H,1,3-4,7H2
InChIKeyUJHREJBNWUFQOR-UHFFFAOYSA-N
MW267.17 g/mol
LogP3.92
Rot. Bonds4

About 3-(3-bromophenyl)-3-cyclobutylpropanal

3-(3-bromophenyl)-3-cyclobutylpropanal (PubChem CID 115049694) has the molecular formula C13H15BrO and a molecular weight of 267.17 g/mol. Its IUPAC name is 3-(3-bromophenyl)-3-cyclobutylpropanal.

Molecular Properties

Compound Name3-(3-bromophenyl)-3-cyclobutylpropanal
PubChem CID115049694
Molecular FormulaC13H15BrO
Molecular Weight267.17 g/mol
Exact Mass266.03
IUPAC Name3-(3-bromophenyl)-3-cyclobutylpropanal
SMILESO=CCC(c1cccc(Br)c1)C1CCC1
InChIInChI=1S/C13H15BrO/c14-12-6-2-5-11(9-12)13(7-8-15)10-3-1-4-10/h2,5-6,8-10,13H,1,3-4,7H2
InChIKeyUJHREJBNWUFQOR-UHFFFAOYSA-N
XLogP3.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.17
LogP ≤ 53.92
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

1-(3-bromophenyl)-2-cyclobutylethanol
CID 65457872
(S)-(3-bromophenyl)-cyclobutylmethanamine;hydrochloride
CID 171218741
2-(3-bromophenyl)-3-cyclopentylpropan-1-ol
CID 79443530
N-[2-(3-bromophenyl)-2-cyclopropylethyl]propan-1-amine
CID 104819486
2-(3-bromophenyl)-2-(thian-4-yl)ethanamine
CID 83975336
(S)-(3-bromophenyl)-cyclohexylmethanamine
CID 93312550
[1-(3-bromophenyl)-2-cyclohexylethyl]hydrazine
CID 105197948
[(3-bromophenyl)-(3-methylcyclohexyl)methyl]hydrazine
CID 105197926
2-(3-bromophenyl)-N-(cyclobutylmethyl)propan-1-amine
CID 115876148
N-[(1R)-1-(3-bromophenyl)ethyl]-3-propan-2-ylcyclohexan-1-amine
CID 107448653
(3-bromophenyl)-cyclopropylmethanamine;hydrochloride
CID 166600425
2-(4-bromophenyl)-2-cyclobutylacetaldehyde
CID 115047072

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-3-cyclobutylpropanal?
The IUPAC name of 3-(3-bromophenyl)-3-cyclobutylpropanal (CID 115049694) is 3-(3-bromophenyl)-3-cyclobutylpropanal.
What is the SMILES notation for 3-(3-bromophenyl)-3-cyclobutylpropanal?
The canonical SMILES for 3-(3-bromophenyl)-3-cyclobutylpropanal is O=CCC(c1cccc(Br)c1)C1CCC1.
What is the InChIKey of 3-(3-bromophenyl)-3-cyclobutylpropanal?
The InChIKey is UJHREJBNWUFQOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO/c14-12-6-2-5-11(9-12)13(7-8-15)10-3-1-4-10/h2,5-6,8-10,13H,1,3-4,7H2.
What are the key properties of 3-(3-bromophenyl)-3-cyclobutylpropanal?
3-(3-bromophenyl)-3-cyclobutylpropanal has a molecular weight of 267.17 g/mol, XLogP of 3.92, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-3-cyclobutylpropanal is sourced from PubChem (CID 115049694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).