tert-butyl 2-(4-bromophenyl)acetate

C12H15BrO2 — CID 14775457

IUPACtert-butyl 2-(4-bromophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKeyZMSZCAZHKBNPDV-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.33
Rot. Bonds2

About tert-butyl 2-(4-bromophenyl)acetate

tert-butyl 2-(4-bromophenyl)acetate (PubChem CID 14775457) has the molecular formula C12H15BrO2 and a molecular weight of 271.15 g/mol. Its IUPAC name is tert-butyl 2-(4-bromophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(4-bromophenyl)acetate
PubChem CID14775457
Molecular FormulaC12H15BrO2
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Nametert-butyl 2-(4-bromophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3
InChIKeyZMSZCAZHKBNPDV-UHFFFAOYSA-N
XLogP3.33
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(4-bromophenyl)acetate?
The IUPAC name of tert-butyl 2-(4-bromophenyl)acetate (CID 14775457) is tert-butyl 2-(4-bromophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(4-bromophenyl)acetate?
The canonical SMILES for tert-butyl 2-(4-bromophenyl)acetate is CC(C)(C)OC(=O)Cc1ccc(Br)cc1.
What is the InChIKey of tert-butyl 2-(4-bromophenyl)acetate?
The InChIKey is ZMSZCAZHKBNPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2/c1-12(2,3)15-11(14)8-9-4-6-10(13)7-5-9/h4-7H,8H2,1-3H3.
What are the key properties of tert-butyl 2-(4-bromophenyl)acetate?
tert-butyl 2-(4-bromophenyl)acetate has a molecular weight of 271.15 g/mol, XLogP of 3.33, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(4-bromophenyl)acetate is sourced from PubChem (CID 14775457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).