tert-butyl 2-bromo-3-fluorobenzoate

C11H12BrFO2 — CID 58415868

IUPACtert-butyl 2-bromo-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-5-4-6-8(13)9(7)12/h4-6H,1-3H3
InChIKeyKXCLEYLDDYVASU-UHFFFAOYSA-N
MW275.12 g/mol
LogP3.54
Rot. Bonds1

About tert-butyl 2-bromo-3-fluorobenzoate

tert-butyl 2-bromo-3-fluorobenzoate (PubChem CID 58415868) has the molecular formula C11H12BrFO2 and a molecular weight of 275.12 g/mol. Its IUPAC name is tert-butyl 2-bromo-3-fluorobenzoate.

Molecular Properties

Compound Nametert-butyl 2-bromo-3-fluorobenzoate
PubChem CID58415868
Molecular FormulaC11H12BrFO2
Molecular Weight275.12 g/mol
Exact Mass274.00
IUPAC Nametert-butyl 2-bromo-3-fluorobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(F)c1Br
InChIInChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-5-4-6-8(13)9(7)12/h4-6H,1-3H3
InChIKeyKXCLEYLDDYVASU-UHFFFAOYSA-N
XLogP3.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.12
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-bromo-3-fluorobenzoate?
The IUPAC name of tert-butyl 2-bromo-3-fluorobenzoate (CID 58415868) is tert-butyl 2-bromo-3-fluorobenzoate.
What is the SMILES notation for tert-butyl 2-bromo-3-fluorobenzoate?
The canonical SMILES for tert-butyl 2-bromo-3-fluorobenzoate is CC(C)(C)OC(=O)c1cccc(F)c1Br.
What is the InChIKey of tert-butyl 2-bromo-3-fluorobenzoate?
The InChIKey is KXCLEYLDDYVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFO2/c1-11(2,3)15-10(14)7-5-4-6-8(13)9(7)12/h4-6H,1-3H3.
What are the key properties of tert-butyl 2-bromo-3-fluorobenzoate?
tert-butyl 2-bromo-3-fluorobenzoate has a molecular weight of 275.12 g/mol, XLogP of 3.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-bromo-3-fluorobenzoate is sourced from PubChem (CID 58415868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).