tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate

C10H9Br2F2NO2 — CID 89421760

IUPACtert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(F)nc(Br)c(Br)c1F
InChIInChI=1S/C10H9Br2F2NO2/c1-10(2,3)17-9(16)4-6(13)5(11)7(12)15-8(4)14/h1-3H3
InChIKeyJGIHUTSESKAURM-UHFFFAOYSA-N
MW372.99 g/mol
LogP3.84
Rot. Bonds1

About tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate

tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate (PubChem CID 89421760) has the molecular formula C10H9Br2F2NO2 and a molecular weight of 372.99 g/mol. Its IUPAC name is tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate
PubChem CID89421760
Molecular FormulaC10H9Br2F2NO2
Molecular Weight372.99 g/mol
Exact Mass370.90
IUPAC Nametert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(F)nc(Br)c(Br)c1F
InChIInChI=1S/C10H9Br2F2NO2/c1-10(2,3)17-9(16)4-6(13)5(11)7(12)15-8(4)14/h1-3H3
InChIKeyJGIHUTSESKAURM-UHFFFAOYSA-N
XLogP3.84
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.99
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate?
The IUPAC name of tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate (CID 89421760) is tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(F)nc(Br)c(Br)c1F.
What is the InChIKey of tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate?
The InChIKey is JGIHUTSESKAURM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2F2NO2/c1-10(2,3)17-9(16)4-6(13)5(11)7(12)15-8(4)14/h1-3H3.
What are the key properties of tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate?
tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate has a molecular weight of 372.99 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5,6-dibromo-2,4-difluoropyridine-3-carboxylate is sourced from PubChem (CID 89421760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).