3-(4-bromophenyl)-3-chloropropanal

C9H8BrClO — CID 87667341

IUPAC3-(4-bromophenyl)-3-chloropropanal
SMILESO=CCC(Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,6,9H,5H2
InChIKeyTYVLOOULKXZKHU-UHFFFAOYSA-N
MW247.52 g/mol
LogP3.32
Rot. Bonds3

About 3-(4-bromophenyl)-3-chloropropanal

3-(4-bromophenyl)-3-chloropropanal (PubChem CID 87667341) has the molecular formula C9H8BrClO and a molecular weight of 247.52 g/mol. Its IUPAC name is 3-(4-bromophenyl)-3-chloropropanal.

Molecular Properties

Compound Name3-(4-bromophenyl)-3-chloropropanal
PubChem CID87667341
Molecular FormulaC9H8BrClO
Molecular Weight247.52 g/mol
Exact Mass245.94
IUPAC Name3-(4-bromophenyl)-3-chloropropanal
SMILESO=CCC(Cl)c1ccc(Br)cc1
InChIInChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,6,9H,5H2
InChIKeyTYVLOOULKXZKHU-UHFFFAOYSA-N
XLogP3.32
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.52
LogP ≤ 53.32
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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Related Compounds

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CID 43114960
3-chloro-3-(3,4-dihydroxyphenyl)propanal
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1-bromo-4-(1-chloro-3-methylpentyl)benzene
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1-[2-(4-bromophenyl)-2-chloroethyl]adamantane
CID 79987401
1-bromo-4-[2-chloro-2-(4-iodophenyl)ethyl]benzene
CID 63520066
3-amino-2-(4-bromophenyl)propanal
CID 143606915
3-(4-bromophenyl)-2-chloropropanal
CID 62394635
(2R)-2-(4-bromophenyl)propanal
CID 39243198
2-(4-bromophenyl)-3-methylbutanoyl chloride
CID 23465342
1-bromo-4-[(S)-chloro-(4-chlorophenyl)methyl]benzene
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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-3-chloropropanal?
The IUPAC name of 3-(4-bromophenyl)-3-chloropropanal (CID 87667341) is 3-(4-bromophenyl)-3-chloropropanal.
What is the SMILES notation for 3-(4-bromophenyl)-3-chloropropanal?
The canonical SMILES for 3-(4-bromophenyl)-3-chloropropanal is O=CCC(Cl)c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-3-chloropropanal?
The InChIKey is TYVLOOULKXZKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrClO/c10-8-3-1-7(2-4-8)9(11)5-6-12/h1-4,6,9H,5H2.
What are the key properties of 3-(4-bromophenyl)-3-chloropropanal?
3-(4-bromophenyl)-3-chloropropanal has a molecular weight of 247.52 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-3-chloropropanal is sourced from PubChem (CID 87667341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).