tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate

C15H20BrFN2O2 — CID 58723654

IUPACtert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9H2,1-3H3
InChIKeyNXRDQAOCYVGFRR-UHFFFAOYSA-N
MW359.24 g/mol
LogP3.65
Rot. Bonds1

About tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate

tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate (PubChem CID 58723654) has the molecular formula C15H20BrFN2O2 and a molecular weight of 359.24 g/mol. Its IUPAC name is tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate
PubChem CID58723654
Molecular FormulaC15H20BrFN2O2
Molecular Weight359.24 g/mol
Exact Mass358.07
IUPAC Nametert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Br)CC1
InChIInChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9H2,1-3H3
InChIKeyNXRDQAOCYVGFRR-UHFFFAOYSA-N
XLogP3.65
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.24
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate (CID 58723654) is tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(F)cc2Br)CC1.
What is the InChIKey of tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is NXRDQAOCYVGFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrFN2O2/c1-15(2,3)21-14(20)19-8-6-18(7-9-19)13-5-4-11(17)10-12(13)16/h4-5,10H,6-9H2,1-3H3.
What are the key properties of tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate?
tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 359.24 g/mol, XLogP of 3.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-bromo-4-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 58723654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).