3-(4-bromo-2-ethylphenyl)butanal

C12H15BrO — CID 117390389

IUPAC3-(4-bromo-2-ethylphenyl)butanal
SMILESCCc1cc(Br)ccc1C(C)CC=O
InChIInChI=1S/C12H15BrO/c1-3-10-8-11(13)4-5-12(10)9(2)6-7-14/h4-5,7-9H,3,6H2,1-2H3
InChIKeyQXYUVTMUQZMPPP-UHFFFAOYSA-N
MW255.15 g/mol
LogP3.70
Rot. Bonds4

About 3-(4-bromo-2-ethylphenyl)butanal

3-(4-bromo-2-ethylphenyl)butanal (PubChem CID 117390389) has the molecular formula C12H15BrO and a molecular weight of 255.15 g/mol. Its IUPAC name is 3-(4-bromo-2-ethylphenyl)butanal.

Molecular Properties

Compound Name3-(4-bromo-2-ethylphenyl)butanal
PubChem CID117390389
Molecular FormulaC12H15BrO
Molecular Weight255.15 g/mol
Exact Mass254.03
IUPAC Name3-(4-bromo-2-ethylphenyl)butanal
SMILESCCc1cc(Br)ccc1C(C)CC=O
InChIInChI=1S/C12H15BrO/c1-3-10-8-11(13)4-5-12(10)9(2)6-7-14/h4-5,7-9H,3,6H2,1-2H3
InChIKeyQXYUVTMUQZMPPP-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.15
LogP ≤ 53.70
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

3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
3-(5-bromo-2-methylsulfonylphenyl)butanal
CID 117490531
3-(2-bromo-4-fluorophenyl)butanal
CID 117364023
3-(5-chloro-2-propan-2-ylphenyl)butanal
CID 117322645
3-(7-bromo-4-ethyl-1,3-benzodioxol-5-yl)butanal
CID 117481734
1-(4-bromo-2-ethylphenyl)-1-chloropropan-2-one
CID 131028955
3-(5-bromo-2-cyclobutyloxyphenyl)butanal
CID 117478597
5-hydroxy-2-(4-oxobutan-2-yl)benzaldehyde
CID 117282912
3-[2-[(dimethylamino)methyl]phenyl]butanal
CID 117293878
3-(2,4-difluoro-5-propan-2-ylphenyl)butanal
CID 117325497
3-(2,4-dimethoxyphenyl)butanal
CID 83834095
4-bromo-2-ethyl-1-fluorobenzene
CID 22641025

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-ethylphenyl)butanal?
The IUPAC name of 3-(4-bromo-2-ethylphenyl)butanal (CID 117390389) is 3-(4-bromo-2-ethylphenyl)butanal.
What is the SMILES notation for 3-(4-bromo-2-ethylphenyl)butanal?
The canonical SMILES for 3-(4-bromo-2-ethylphenyl)butanal is CCc1cc(Br)ccc1C(C)CC=O.
What is the InChIKey of 3-(4-bromo-2-ethylphenyl)butanal?
The InChIKey is QXYUVTMUQZMPPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-10-8-11(13)4-5-12(10)9(2)6-7-14/h4-5,7-9H,3,6H2,1-2H3.
What are the key properties of 3-(4-bromo-2-ethylphenyl)butanal?
3-(4-bromo-2-ethylphenyl)butanal has a molecular weight of 255.15 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-ethylphenyl)butanal is sourced from PubChem (CID 117390389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).