tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate

C16H22BrFN2O2 — CID 91759014

IUPACtert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)11-12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3
InChIKeyQKJBVMLNNQLYKT-UHFFFAOYSA-N
MW373.27 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate

tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate (PubChem CID 91759014) has the molecular formula C16H22BrFN2O2 and a molecular weight of 373.27 g/mol. Its IUPAC name is tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate
PubChem CID91759014
Molecular FormulaC16H22BrFN2O2
Molecular Weight373.27 g/mol
Exact Mass372.08
IUPAC Nametert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(Br)c2)CC1
InChIInChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)11-12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3
InChIKeyQKJBVMLNNQLYKT-UHFFFAOYSA-N
XLogP3.64
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.27
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl 4-benzylpiperazine-1-carboxylate
CID 584330
8-[(S)-1-(4-Bromo-phenyl)-ethyl]-6-oxa-8-aza-spiro[4.5]dec-2-en-7-one
CID 56596485
Tert-butyl 8-bromo-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 59463272
tert-butyl N-[(4-bromophenyl)methyl]-N-methylcarbamate
CID 59166082
4-(4-Bromobenzyl)piperazine, N1-BOC protected
CID 2795519
tert-Butyl 3-(3-bromophenyl)piperazine-1-carboxylate
CID 16740704
tert-butyl N-((5-bromo-2-fluorophenyl)methyl)carbamate
CID 22337036
tert-Butyl 4-(3-bromophenyl)piperidine-1-carboxylate
CID 40425223
tert-Butyl 6-bromo-3,4-dihydroisoquinoline-2(1H)-carboxylate
CID 49761184
tert-Butyl 2-bromobenzyl(methyl)carbamate
CID 63789726
tert-Butyl 2-(4-bromophenyl)piperazine-1-carboxylate
CID 72210178
Tert-butyl 6-bromo-7-fluoro-1,2,3,4-tetrahydroisoquinoline-2-carboxylate
CID 135179667

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate (CID 91759014) is tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(Cc2cc(F)cc(Br)c2)CC1.
What is the InChIKey of tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate?
The InChIKey is QKJBVMLNNQLYKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrFN2O2/c1-16(2,3)22-15(21)20-6-4-19(5-7-20)11-12-8-13(17)10-14(18)9-12/h8-10H,4-7,11H2,1-3H3.
What are the key properties of tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate?
tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate has a molecular weight of 373.27 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(3-bromo-5-fluorophenyl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 91759014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).