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

C12H15BrO2 — CID 84809298

IUPAC3-(3-bromo-2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(C(C)CC(=O)O)c(C)c1Br
InChIInChI=1S/C12H15BrO2/c1-7-4-5-10(9(3)12(7)13)8(2)6-11(14)15/h4-5,8H,6H2,1-3H3,(H,14,15)
InChIKeyQNQXIFIURAVHDG-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.64
Rot. Bonds3

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

3-(3-bromo-2,4-dimethylphenyl)butanoic acid (PubChem CID 84809298) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 3-(3-bromo-2,4-dimethylphenyl)butanoic acid.

Molecular Properties

Compound Name3-(3-bromo-2,4-dimethylphenyl)butanoic acid
PubChem CID84809298
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name3-(3-bromo-2,4-dimethylphenyl)butanoic acid
SMILESCc1ccc(C(C)CC(=O)O)c(C)c1Br
InChIInChI=1S/C12H15BrO2/c1-7-4-5-10(9(3)12(7)13)8(2)6-11(14)15/h4-5,8H,6H2,1-3H3,(H,14,15)
InChIKeyQNQXIFIURAVHDG-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-amino-2-(3-bromo-2,4-dimethylphenyl)acetic acid
CID 84805752
3-amino-2-(3-bromo-2,4-dimethylphenyl)propanoic acid
CID 84809577
3-(2,4,5-trimethylphenyl)butanoic acid
CID 4206732
3-[5-(difluoromethyl)-2-methylphenyl]butanoic acid
CID 84691802
3-(5-bromo-4-methyl-3-pyridinyl)butanoic acid
CID 83901572
1-(3-bromo-2,4-dimethylphenyl)ethanamine
CID 84792064
CID 167634596
CID 167634596
(3R)-3-(3,4-dimethylphenyl)butanoic acid
CID 42073243
3-[2-methyl-4-(2-methylpropoxy)phenyl]butanoic acid
CID 83958510
3-(1,7-dimethylindol-3-yl)butanoic acid
CID 82278698
3-amino-3-(3-chloro-2,4-dimethylphenyl)propanoic acid
CID 84791799
3-(2-chlorophenyl)butanoic acid
CID 54775987

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2,4-dimethylphenyl)butanoic acid?
The IUPAC name of 3-(3-bromo-2,4-dimethylphenyl)butanoic acid (CID 84809298) is 3-(3-bromo-2,4-dimethylphenyl)butanoic acid.
What is the SMILES notation for 3-(3-bromo-2,4-dimethylphenyl)butanoic acid?
The canonical SMILES for 3-(3-bromo-2,4-dimethylphenyl)butanoic acid is Cc1ccc(C(C)CC(=O)O)c(C)c1Br.
What is the InChIKey of 3-(3-bromo-2,4-dimethylphenyl)butanoic acid?
The InChIKey is QNQXIFIURAVHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-7-4-5-10(9(3)12(7)13)8(2)6-11(14)15/h4-5,8H,6H2,1-3H3,(H,14,15).
What are the key properties of 3-(3-bromo-2,4-dimethylphenyl)butanoic acid?
3-(3-bromo-2,4-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 3-(3-bromo-2,4-dimethylphenyl)butanoic acid is sourced from PubChem (CID 84809298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).