2-(4-bromophenyl)-3,3-dimethylbutanoic acid

C12H15BrO2 — CID 67987841

IUPAC2-(4-bromophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3,(H,14,15)
InChIKeyOCQXMGDWMDRZPL-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.66
Rot. Bonds2

About 2-(4-bromophenyl)-3,3-dimethylbutanoic acid

2-(4-bromophenyl)-3,3-dimethylbutanoic acid (PubChem CID 67987841) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-(4-bromophenyl)-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-(4-bromophenyl)-3,3-dimethylbutanoic acid
PubChem CID67987841
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-(4-bromophenyl)-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(C(=O)O)c1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3,(H,14,15)
InChIKeyOCQXMGDWMDRZPL-UHFFFAOYSA-N
XLogP3.66
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(4-methoxycarbonylphenyl)-3,3-dimethylbutanoic acid
CID 67204122
3,3-dimethyl-2-[4-[4-(2-methylpropyl)phenyl]phenyl]butanoic acid
CID 71065139
[1-(4-bromophenyl)-2,2-dimethylpropyl]-methylcarbamic acid
CID 67120690
2-(4-bromophenyl)-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590791
2-(1,3-benzothiazol-5-yl)-3,3-dimethylbutanoic acid
CID 18613621
(2R)-2-(4-bromophenyl)butanoic acid
CID 38988623
1-bromo-1-(4-bromophenyl)-3,3-dimethylbutan-2-one
CID 139230299
(2S)-3-(4-bromophenyl)-2-methylpropanoic acid
CID 59063206
3-[[(1R)-1-(4-bromophenyl)ethyl]amino]-2-hydroxy-2-methylpropanoic acid
CID 113436567
2-(3-aminophenyl)-3,3-dimethylbutanoic acid
CID 151643541
2-(3-chlorophenyl)-3,3-dimethylbutanoic acid
CID 83823565
3-(4-bromophenyl)-3-hydroxy-2,2-dimethyl-1-phenylpropan-1-one
CID 3059018

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-3,3-dimethylbutanoic acid?
The IUPAC name of 2-(4-bromophenyl)-3,3-dimethylbutanoic acid (CID 67987841) is 2-(4-bromophenyl)-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-(4-bromophenyl)-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-(4-bromophenyl)-3,3-dimethylbutanoic acid is CC(C)(C)C(C(=O)O)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-3,3-dimethylbutanoic acid?
The InChIKey is OCQXMGDWMDRZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)10(11(14)15)8-4-6-9(13)7-5-8/h4-7,10H,1-3H3,(H,14,15).
What are the key properties of 2-(4-bromophenyl)-3,3-dimethylbutanoic acid?
2-(4-bromophenyl)-3,3-dimethylbutanoic acid has a molecular weight of 271.15 g/mol, XLogP of 3.66, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-3,3-dimethylbutanoic acid is sourced from PubChem (CID 67987841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).