2-(4-bromo-2-tert-butylphenoxy)acetic acid

C12H15BrO3 — CID 719761

IUPAC2-(4-bromo-2-tert-butylphenoxy)acetic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,3)9-6-8(13)4-5-10(9)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGCBNGPDJYUPSBS-UHFFFAOYSA-N
MW287.15 g/mol
LogP3.21
Rot. Bonds3

About 2-(4-bromo-2-tert-butylphenoxy)acetic acid

2-(4-bromo-2-tert-butylphenoxy)acetic acid (PubChem CID 719761) has the molecular formula C12H15BrO3 and a molecular weight of 287.15 g/mol. Its IUPAC name is 2-(4-bromo-2-tert-butylphenoxy)acetic acid.

Molecular Properties

Compound Name2-(4-bromo-2-tert-butylphenoxy)acetic acid
PubChem CID719761
Molecular FormulaC12H15BrO3
Molecular Weight287.15 g/mol
Exact Mass286.02
IUPAC Name2-(4-bromo-2-tert-butylphenoxy)acetic acid
SMILESCC(C)(C)c1cc(Br)ccc1OCC(=O)O
InChIInChI=1S/C12H15BrO3/c1-12(2,3)9-6-8(13)4-5-10(9)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15)
InChIKeyGCBNGPDJYUPSBS-UHFFFAOYSA-N
XLogP3.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Methylphenoxy)acetic acid
CID 74651
2-(2-Acetyl-4-bromophenoxy)acetic acid
CID 19261363
2-(2-Allylphenoxy)acetic acid
CID 246764
2-(2-Tert-butylphenoxy)acetic acid
CID 3135671
2-(4-Bromo-2-(hydroxymethyl)phenoxy)acetic acid
CID 894151
2-(4-Bromo-2-cyclohexylphenoxy)acetic acid
CID 11500603
2-(2-Ethylphenoxy)acetic acid
CID 348579
2-[2-(Propan-2-yl)phenoxy]acetic acid
CID 1284361
(2-Bromo-4-methylphenoxy)acetic acid
CID 334083
2-(5-Bromobiphenyl-2-yloxy)acetic acid
CID 262282
5-Bromo-2-ethoxybenzeneacetic acid
CID 660946
2-(4-Bromo-2-methylphenoxy)acetic acid
CID 248359

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)acetic acid?
The IUPAC name of 2-(4-bromo-2-tert-butylphenoxy)acetic acid (CID 719761) is 2-(4-bromo-2-tert-butylphenoxy)acetic acid.
What is the SMILES notation for 2-(4-bromo-2-tert-butylphenoxy)acetic acid?
The canonical SMILES for 2-(4-bromo-2-tert-butylphenoxy)acetic acid is CC(C)(C)c1cc(Br)ccc1OCC(=O)O.
What is the InChIKey of 2-(4-bromo-2-tert-butylphenoxy)acetic acid?
The InChIKey is GCBNGPDJYUPSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO3/c1-12(2,3)9-6-8(13)4-5-10(9)16-7-11(14)15/h4-6H,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(4-bromo-2-tert-butylphenoxy)acetic acid?
2-(4-bromo-2-tert-butylphenoxy)acetic acid has a molecular weight of 287.15 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-tert-butylphenoxy)acetic acid is sourced from PubChem (CID 719761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).