tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C18H24BrF3N2O5 — CID 46840106

IUPACtert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23BrN2O3.C2HF3O2/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20;3-2(4,5)1(6)7/h4-5,10,20H,6-9,11H2,1-3H3;(H,6,7)
InChIKeyQJLDBWDEFXSMRQ-UHFFFAOYSA-N
MW485.30 g/mol
LogP3.84
Rot. Bonds2

About tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 46840106) has the molecular formula C18H24BrF3N2O5 and a molecular weight of 485.30 g/mol. Its IUPAC name is tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nametert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID46840106
Molecular FormulaC18H24BrF3N2O5
Molecular Weight485.30 g/mol
Exact Mass484.08
IUPAC Nametert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H23BrN2O3.C2HF3O2/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20;3-2(4,5)1(6)7/h4-5,10,20H,6-9,11H2,1-3H3;(H,6,7)
InChIKeyQJLDBWDEFXSMRQ-UHFFFAOYSA-N
XLogP3.84
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.30
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 46840106) is tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CC(C)(C)OC(=O)N1CCN(Cc2cc(Br)ccc2O)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is QJLDBWDEFXSMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O3.C2HF3O2/c1-16(2,3)22-15(21)19-8-6-18(7-9-19)11-12-10-13(17)4-5-14(12)20;3-2(4,5)1(6)7/h4-5,10,20H,6-9,11H2,1-3H3;(H,6,7).
What are the key properties of tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 485.30 g/mol, XLogP of 3.84, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(5-bromo-2-hydroxyphenyl)methyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 46840106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).