tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate

C14H17BrF3N3O2 — CID 176666597

IUPACtert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(Br)n2)CC1(F)F
InChIInChI=1S/C14H17BrF3N3O2/c1-13(2,3)23-12(22)21-5-4-20(8-14(21,17)18)11-7-9(16)6-10(15)19-11/h6-7H,4-5,8H2,1-3H3
InChIKeyHLMFYFIVTUTQMT-UHFFFAOYSA-N
MW396.21 g/mol
LogP3.63
Rot. Bonds1

About tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate

tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate (PubChem CID 176666597) has the molecular formula C14H17BrF3N3O2 and a molecular weight of 396.21 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate
PubChem CID176666597
Molecular FormulaC14H17BrF3N3O2
Molecular Weight396.21 g/mol
Exact Mass395.05
IUPAC Nametert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2cc(F)cc(Br)n2)CC1(F)F
InChIInChI=1S/C14H17BrF3N3O2/c1-13(2,3)23-12(22)21-5-4-20(8-14(21,17)18)11-7-9(16)6-10(15)19-11/h6-7H,4-5,8H2,1-3H3
InChIKeyHLMFYFIVTUTQMT-UHFFFAOYSA-N
XLogP3.63
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.21
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate (CID 176666597) is tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2cc(F)cc(Br)n2)CC1(F)F.
What is the InChIKey of tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate?
The InChIKey is HLMFYFIVTUTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrF3N3O2/c1-13(2,3)23-12(22)21-5-4-20(8-14(21,17)18)11-7-9(16)6-10(15)19-11/h6-7H,4-5,8H2,1-3H3.
What are the key properties of tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate?
tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate has a molecular weight of 396.21 g/mol, XLogP of 3.63, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-4-fluoro-2-pyridinyl)-2,2-difluoropiperazine-1-carboxylate is sourced from PubChem (CID 176666597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).