tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate

C13H16BrFO2 — CID 58136772

IUPACtert-butyl 3-(5-bromo-2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,4,7H2,1-3H3
InChIKeyLCYJOWQYBLCTGJ-UHFFFAOYSA-N
MW303.17 g/mol
LogP3.86
Rot. Bonds3

About tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate

tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate (PubChem CID 58136772) has the molecular formula C13H16BrFO2 and a molecular weight of 303.17 g/mol. Its IUPAC name is tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(5-bromo-2-fluorophenyl)propanoate
PubChem CID58136772
Molecular FormulaC13H16BrFO2
Molecular Weight303.17 g/mol
Exact Mass302.03
IUPAC Nametert-butyl 3-(5-bromo-2-fluorophenyl)propanoate
SMILESCC(C)(C)OC(=O)CCc1cc(Br)ccc1F
InChIInChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,4,7H2,1-3H3
InChIKeyLCYJOWQYBLCTGJ-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate?
The IUPAC name of tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate (CID 58136772) is tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate.
What is the SMILES notation for tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate?
The canonical SMILES for tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate is CC(C)(C)OC(=O)CCc1cc(Br)ccc1F.
What is the InChIKey of tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate?
The InChIKey is LCYJOWQYBLCTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrFO2/c1-13(2,3)17-12(16)7-4-9-8-10(14)5-6-11(9)15/h5-6,8H,4,7H2,1-3H3.
What are the key properties of tert-butyl 3-(5-bromo-2-fluorophenyl)propanoate?
tert-butyl 3-(5-bromo-2-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-(5-bromo-2-fluorophenyl)propanoate is sourced from PubChem (CID 58136772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).