tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate

C13H16BrFO2 — CID 58136700

IUPACtert-butyl 3-(3-bromo-5-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)5-4-9-6-10(14)8-11(15)7-9/h6-8H,4-5H2,1-3H3
InChIKeyWCGCBOGJFDWOEY-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate

tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate (PubChem CID 58136700) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(3-bromo-5-fluorophenyl)propanoate
PubChem CID58136700
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Nametert-butyl 3-(3-bromo-5-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(F)cc(Br)c1
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)5-4-9-6-10(14)8-11(15)7-9/h6-8H,4-5H2,1-3H3
InChIKeyWCGCBOGJFDWOEY-UHFFFAOYSA-N
XLogP3.86
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.17
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate (CID 58136700) is tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate is CC(C)(C)OC(=O)CCc1cc(F)cc(Br)c1.
What is the InChIKey of tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate?
The InChIKey is WCGCBOGJFDWOEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)5-4-9-6-10(14)8-11(15)7-9/h6-8H,4-5H2,1-3H3.
What are the key properties of tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate?
tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate has a molecular weight of 303.17 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-bromo-5-fluorophenyl)propanoate is sourced from PubChem (CID 58136700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).