2-(4-bromo-3,5-dimethylphenyl)butanoic acid

C12H15BrO2 — CID 84809315

IUPAC2-(4-bromo-3,5-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H15BrO2/c1-4-10(12(14)15)9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)
InChIKeyWNPSXVIFSDGLJU-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.64
Rot. Bonds3

About 2-(4-bromo-3,5-dimethylphenyl)butanoic acid

2-(4-bromo-3,5-dimethylphenyl)butanoic acid (PubChem CID 84809315) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-(4-bromo-3,5-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name2-(4-bromo-3,5-dimethylphenyl)butanoic acid
PubChem CID84809315
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-(4-bromo-3,5-dimethylphenyl)butanoic acid
SMILESCCC(C(=O)O)c1cc(C)c(Br)c(C)c1
InChIInChI=1S/C12H15BrO2/c1-4-10(12(14)15)9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15)
InChIKeyWNPSXVIFSDGLJU-UHFFFAOYSA-N
XLogP3.64
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-bromo-3-fluoro-5-hydroxyphenyl)butanoic acid
CID 84811137
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
2-(3-amino-4-methylphenyl)butanoic acid
CID 130134794
2-[3,5-bis(trifluoromethyl)phenyl]butanoic acid
CID 23225987
(2R)-2-(3,4,5-trimethoxyphenyl)butanoic acid
CID 40634420
1-(4-bromo-3,5-dimethylphenyl)-2-ethylbutan-1-one
CID 114329579
2-(2-bromo-6-hydroxy-4-methylphenyl)butanoic acid
CID 84809964
2-(4-sulfanylphenyl)butanoic acid
CID 19823895
3-amino-2-(2-bromo-5-hydroxy-3-methylphenyl)propanoic acid
CID 84810210
2-(2-bromo-4,5-difluorophenyl)butanoic acid
CID 130134766
2-amino-2-(4-bromo-3-hydroxy-5-methylphenyl)acetic acid
CID 84806320
2-(3-sulfanylphenyl)butanoic acid
CID 22341621

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)butanoic acid?
The IUPAC name of 2-(4-bromo-3,5-dimethylphenyl)butanoic acid (CID 84809315) is 2-(4-bromo-3,5-dimethylphenyl)butanoic acid.
What is the SMILES notation for 2-(4-bromo-3,5-dimethylphenyl)butanoic acid?
The canonical SMILES for 2-(4-bromo-3,5-dimethylphenyl)butanoic acid is CCC(C(=O)O)c1cc(C)c(Br)c(C)c1.
What is the InChIKey of 2-(4-bromo-3,5-dimethylphenyl)butanoic acid?
The InChIKey is WNPSXVIFSDGLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-4-10(12(14)15)9-5-7(2)11(13)8(3)6-9/h5-6,10H,4H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-bromo-3,5-dimethylphenyl)butanoic acid?
2-(4-bromo-3,5-dimethylphenyl)butanoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-3,5-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84809315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).