tert-butyl 4-bromo-2,6-difluorobenzoate

C11H11BrF2O2 — CID 53432588

IUPACtert-butyl 4-bromo-2,6-difluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H11BrF2O2/c1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14/h4-5H,1-3H3
InChIKeyKKTKGKORENKLNV-UHFFFAOYSA-N
MW293.11 g/mol
LogP3.68
Rot. Bonds1

About tert-butyl 4-bromo-2,6-difluorobenzoate

tert-butyl 4-bromo-2,6-difluorobenzoate (PubChem CID 53432588) has the molecular formula C11H11BrF2O2 and a molecular weight of 293.11 g/mol. Its IUPAC name is tert-butyl 4-bromo-2,6-difluorobenzoate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2,6-difluorobenzoate
PubChem CID53432588
Molecular FormulaC11H11BrF2O2
Molecular Weight293.11 g/mol
Exact Mass291.99
IUPAC Nametert-butyl 4-bromo-2,6-difluorobenzoate
SMILESCC(C)(C)OC(=O)c1c(F)cc(Br)cc1F
InChIInChI=1S/C11H11BrF2O2/c1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14/h4-5H,1-3H3
InChIKeyKKTKGKORENKLNV-UHFFFAOYSA-N
XLogP3.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.11
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2,6-difluorobenzoate?
The IUPAC name of tert-butyl 4-bromo-2,6-difluorobenzoate (CID 53432588) is tert-butyl 4-bromo-2,6-difluorobenzoate.
What is the SMILES notation for tert-butyl 4-bromo-2,6-difluorobenzoate?
The canonical SMILES for tert-butyl 4-bromo-2,6-difluorobenzoate is CC(C)(C)OC(=O)c1c(F)cc(Br)cc1F.
What is the InChIKey of tert-butyl 4-bromo-2,6-difluorobenzoate?
The InChIKey is KKTKGKORENKLNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF2O2/c1-11(2,3)16-10(15)9-7(13)4-6(12)5-8(9)14/h4-5H,1-3H3.
What are the key properties of tert-butyl 4-bromo-2,6-difluorobenzoate?
tert-butyl 4-bromo-2,6-difluorobenzoate has a molecular weight of 293.11 g/mol, XLogP of 3.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2,6-difluorobenzoate is sourced from PubChem (CID 53432588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).