tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate

C16H23BrFN3O2 — CID 176694807

IUPACtert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(F)c(Br)n2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrFN3O2/c1-10-8-20(13-7-6-12(18)14(17)19-13)9-11(2)21(10)15(22)23-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyYDAMLMUXKNSKMS-UHFFFAOYSA-N
MW388.28 g/mol
LogP3.82
Rot. Bonds1

About tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate

tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate (PubChem CID 176694807) has the molecular formula C16H23BrFN3O2 and a molecular weight of 388.28 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
PubChem CID176694807
Molecular FormulaC16H23BrFN3O2
Molecular Weight388.28 g/mol
Exact Mass387.10
IUPAC Nametert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate
SMILESCC1CN(c2ccc(F)c(Br)n2)CC(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrFN3O2/c1-10-8-20(13-7-6-12(18)14(17)19-13)9-11(2)21(10)15(22)23-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3
InChIKeyYDAMLMUXKNSKMS-UHFFFAOYSA-N
XLogP3.82
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.28
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate (CID 176694807) is tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate is CC1CN(c2ccc(F)c(Br)n2)CC(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
The InChIKey is YDAMLMUXKNSKMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrFN3O2/c1-10-8-20(13-7-6-12(18)14(17)19-13)9-11(2)21(10)15(22)23-16(3,4)5/h6-7,10-11H,8-9H2,1-5H3.
What are the key properties of tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate?
tert-butyl 4-(6-bromo-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate has a molecular weight of 388.28 g/mol, XLogP of 3.82, 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-5-fluoro-2-pyridinyl)-2,6-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 176694807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).