2-(4-bromophenyl)-2-ethylbutanal

C12H15BrO — CID 86672302

IUPAC2-(4-bromophenyl)-2-ethylbutanal
SMILESCCC(C=O)(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO/c1-3-12(4-2,9-14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyCSSHPTONVHDOEE-UHFFFAOYSA-N
MW255.16 g/mol
LogP3.71
Rot. Bonds4

About 2-(4-bromophenyl)-2-ethylbutanal

2-(4-bromophenyl)-2-ethylbutanal (PubChem CID 86672302) has the molecular formula C12H15BrO and a molecular weight of 255.16 g/mol. Its IUPAC name is 2-(4-bromophenyl)-2-ethylbutanal.

Molecular Properties

Compound Name2-(4-bromophenyl)-2-ethylbutanal
PubChem CID86672302
Molecular FormulaC12H15BrO
Molecular Weight255.16 g/mol
Exact Mass254.03
IUPAC Name2-(4-bromophenyl)-2-ethylbutanal
SMILESCCC(C=O)(CC)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO/c1-3-12(4-2,9-14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3
InChIKeyCSSHPTONVHDOEE-UHFFFAOYSA-N
XLogP3.71
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.16
LogP ≤ 53.71
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

(2R)-2-(4-bromophenyl)-2-ethylpent-4-enal
CID 138970188
2-(4-bromophenyl)-2-methylpropanal
CID 10013947
(2R)-2-(4-bromophenyl)butan-2-ol
CID 15642444
2-(4-bromophenyl)-2-ethyl-4-oxobutanoic acid
CID 175011674
2-(4-bromophenyl)-2-(methylamino)butan-1-ol
CID 61056533
(2S)-2-(4-bromophenyl)-2-methylbutanenitrile
CID 129390929
3-amino-3-(4-bromophenyl)pentanoic acid
CID 64664733
2-(4-bromophenyl)-2-methoxybutanoic acid
CID 83845054
(2R,3S)-2-(4-bromophenyl)-3-ethyl-3-methylpent-4-en-2-ol
CID 46217912
3-(4-bromophenyl)-2-hydroxy-2-methylpropanal
CID 66037437
ethyl 2-(4-bromophenyl)-2-hydroxybutanoate
CID 62215036
(2S)-2-(4-bromophenyl)-2-propan-2-ylpent-4-enal
CID 134956868

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-2-ethylbutanal?
The IUPAC name of 2-(4-bromophenyl)-2-ethylbutanal (CID 86672302) is 2-(4-bromophenyl)-2-ethylbutanal.
What is the SMILES notation for 2-(4-bromophenyl)-2-ethylbutanal?
The canonical SMILES for 2-(4-bromophenyl)-2-ethylbutanal is CCC(C=O)(CC)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-2-ethylbutanal?
The InChIKey is CSSHPTONVHDOEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO/c1-3-12(4-2,9-14)10-5-7-11(13)8-6-10/h5-9H,3-4H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-2-ethylbutanal?
2-(4-bromophenyl)-2-ethylbutanal has a molecular weight of 255.16 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-2-ethylbutanal is sourced from PubChem (CID 86672302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).