2-bromo-2-(4-butylphenyl)acetic acid

C12H15BrO2 — CID 122539824

IUPAC2-bromo-2-(4-butylphenyl)acetic acid
SMILESCCCCc1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11H,2-4H2,1H3,(H,14,15)
InChIKeyNHHNYPZEUMGVJG-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.55
Rot. Bonds5

About 2-bromo-2-(4-butylphenyl)acetic acid

2-bromo-2-(4-butylphenyl)acetic acid (PubChem CID 122539824) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is 2-bromo-2-(4-butylphenyl)acetic acid.

Molecular Properties

Compound Name2-bromo-2-(4-butylphenyl)acetic acid
PubChem CID122539824
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name2-bromo-2-(4-butylphenyl)acetic acid
SMILESCCCCc1ccc(C(Br)C(=O)O)cc1
InChIInChI=1S/C12H15BrO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11H,2-4H2,1H3,(H,14,15)
InChIKeyNHHNYPZEUMGVJG-UHFFFAOYSA-N
XLogP3.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(5R)-5-(4-butylphenyl)-5-hydroxypentanoic acid
CID 28931398
butylbenzene;carbonic acid
CID 158278492
2-(4-butylphenyl)-2-cyclopropylacetic acid
CID 112508140
(2S)-2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone
CID 99717814
1-[bromo-(4-butylphenyl)methyl]-4-propylbenzene
CID 139632496
2-bromo-1-(4-butylphenyl)-2-pyridin-4-ylethanone;hydrobromide
CID 22282232
2-bromo-1-(4-butylphenyl)pentan-3-one
CID 55071733
diethyl 2-(4-butylphenyl)propanedioate
CID 14527868
2-(4-butylphenyl)propanamide
CID 90926449
1-(4-butylphenyl)-2-phenylbutan-1-ol
CID 63427121
1-(1-bromo-2-ethylbutyl)-4-butylbenzene
CID 55199725
(4-butylphenyl)methylcarbamic acid
CID 22507604

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-(4-butylphenyl)acetic acid?
The IUPAC name of 2-bromo-2-(4-butylphenyl)acetic acid (CID 122539824) is 2-bromo-2-(4-butylphenyl)acetic acid.
What is the SMILES notation for 2-bromo-2-(4-butylphenyl)acetic acid?
The canonical SMILES for 2-bromo-2-(4-butylphenyl)acetic acid is CCCCc1ccc(C(Br)C(=O)O)cc1.
What is the InChIKey of 2-bromo-2-(4-butylphenyl)acetic acid?
The InChIKey is NHHNYPZEUMGVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-2-3-4-9-5-7-10(8-6-9)11(13)12(14)15/h5-8,11H,2-4H2,1H3,(H,14,15).
What are the key properties of 2-bromo-2-(4-butylphenyl)acetic acid?
2-bromo-2-(4-butylphenyl)acetic acid has a molecular weight of 271.15 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-(4-butylphenyl)acetic acid is sourced from PubChem (CID 122539824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).