tert-butyl 2-(2-bromo-5-fluorophenyl)acetate

C12H14BrFO2 — CID 176515254

IUPACtert-butyl 2-(2-bromo-5-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)7-8-6-9(14)4-5-10(8)13/h4-6H,7H2,1-3H3
InChIKeyWEJOKRAZICGAKE-UHFFFAOYSA-N
MW289.14 g/mol
LogP3.47
Rot. Bonds2

About tert-butyl 2-(2-bromo-5-fluorophenyl)acetate

tert-butyl 2-(2-bromo-5-fluorophenyl)acetate (PubChem CID 176515254) has the molecular formula C12H14BrFO2 and a molecular weight of 289.14 g/mol. Its IUPAC name is tert-butyl 2-(2-bromo-5-fluorophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-bromo-5-fluorophenyl)acetate
PubChem CID176515254
Molecular FormulaC12H14BrFO2
Molecular Weight289.14 g/mol
Exact Mass288.02
IUPAC Nametert-butyl 2-(2-bromo-5-fluorophenyl)acetate
SMILESCC(C)(C)OC(=O)Cc1cc(F)ccc1Br
InChIInChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)7-8-6-9(14)4-5-10(8)13/h4-6H,7H2,1-3H3
InChIKeyWEJOKRAZICGAKE-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 2-(2-bromo-5-fluorophenyl)acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-bromo-5-fluorophenyl)-3-[(2-methylpropan-2-yl)oxy]propan-2-one
CID 105090125
tert-butyl 2-(3-bromo-5-fluoro-2-methoxyphenyl)acetate
CID 155390184
tert-butyl 3-(2-bromo-5-fluorophenoxy)propanoate
CID 116659251
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
tert-butyl N-[4-(2-bromo-5-fluorophenyl)-2-hydroxybutyl]carbamate
CID 123182346
(2-bromo-5-fluorophenyl)methyl carbamate
CID 150503608
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
(2-bromo-5-fluorophenyl)methyl 2,2,2-trifluoroacetate
CID 91735693
2-(2-bromo-5-fluorophenyl)-N-methyl-N-(2-methylbutan-2-yl)acetamide
CID 75430590
1-bromo-4-fluoro-2-methylbenzene;tert-butyl carbamate
CID 174499911
2-(2-bromo-4-fluorophenyl)-5,5-difluorooxane;tert-butyl 2-[2-(5,5-difluorooxan-2-yl)-5-fluorophenyl]acetate
CID 158276986
1-(2-bromo-5-fluorophenyl)-3-chloropropan-2-one
CID 118843600

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-bromo-5-fluorophenyl)acetate?
The IUPAC name of tert-butyl 2-(2-bromo-5-fluorophenyl)acetate (CID 176515254) is tert-butyl 2-(2-bromo-5-fluorophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(2-bromo-5-fluorophenyl)acetate?
The canonical SMILES for tert-butyl 2-(2-bromo-5-fluorophenyl)acetate is CC(C)(C)OC(=O)Cc1cc(F)ccc1Br.
What is the InChIKey of tert-butyl 2-(2-bromo-5-fluorophenyl)acetate?
The InChIKey is WEJOKRAZICGAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrFO2/c1-12(2,3)16-11(15)7-8-6-9(14)4-5-10(8)13/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-bromo-5-fluorophenyl)acetate?
tert-butyl 2-(2-bromo-5-fluorophenyl)acetate has a molecular weight of 289.14 g/mol, XLogP of 3.47, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-bromo-5-fluorophenyl)acetate is sourced from PubChem (CID 176515254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).