(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene

C25H27Br2FN2O — CID 162207339

IUPAC(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene
SMILESBrc1ccccc1OCC[C@@H]1CN(Cc2ccccc2)CCN1.Fc1ccccc1Br
InChIInChI=1S/C19H23BrN2O.C6H4BrF/c20-18-8-4-5-9-19(18)23-13-10-17-15-22(12-11-21-17)14-16-6-2-1-3-7-16;7-5-3-1-2-4-6(5)8/h1-9,17,21H,10-15H2;1-4H/t17-;/m1./s1
InChIKeyZSJJGVVVSORLJH-UNTBIKODSA-N
MW550.31 g/mol
LogP6.28
Rot. Bonds6

About (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene

(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene (PubChem CID 162207339) has the molecular formula C25H27Br2FN2O and a molecular weight of 550.31 g/mol. Its IUPAC name is (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene.

Molecular Properties

Compound Name(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene
PubChem CID162207339
Molecular FormulaC25H27Br2FN2O
Molecular Weight550.31 g/mol
Exact Mass548.05
IUPAC Name(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene
SMILESBrc1ccccc1OCC[C@@H]1CN(Cc2ccccc2)CCN1.Fc1ccccc1Br
InChIInChI=1S/C19H23BrN2O.C6H4BrF/c20-18-8-4-5-9-19(18)23-13-10-17-15-22(12-11-21-17)14-16-6-2-1-3-7-16;7-5-3-1-2-4-6(5)8/h1-9,17,21H,10-15H2;1-4H/t17-;/m1./s1
InChIKeyZSJJGVVVSORLJH-UNTBIKODSA-N
XLogP6.28
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.31
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-3-[(4-fluorophenyl)methyl]piperazine
CID 18703475
1-benzyl-3-butylpiperazine
CID 19353079
3-(4-benzylpiperazin-2-yl)propoxy-trimethylsilane
CID 123685954
(3R)-1-benzyl-3-ethylpiperazine
CID 45356982
[(2R)-4-benzylpiperazin-2-yl]methanol;hydrochloride
CID 155487244
1-benzyl-3-(phenylmethoxymethyl)piperazine
CID 53395029
1-[3-(2-bromophenoxy)propyl]-3-methylpiperazine;dihydrochloride
CID 170456446
(3S)-1-benzyl-3-(3-phenylprop-2-enyl)piperazine
CID 69486967
(2R)-4-benzyl-2-[(2-bromophenoxy)methyl]morpholine
CID 99979793
benzyl (3R)-3-[2-(5-fluoro-2-methoxyphenoxy)ethyl]piperazine-1-carboxylate
CID 91254169
(3S)-1-[(4-bromo-3-phenylmethoxyphenyl)methyl]-3-methylpiperazine
CID 176508387
(3R)-1-benzyl-3-[(2S)-2-[2-bromo-6-(difluoromethyl)-4-fluorophenoxy]-3-methoxypropyl]piperazine
CID 129164953

Frequently Asked Questions

What is the IUPAC name of (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene?
The IUPAC name of (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene (CID 162207339) is (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene.
What is the SMILES notation for (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene?
The canonical SMILES for (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene is Brc1ccccc1OCC[C@@H]1CN(Cc2ccccc2)CCN1.Fc1ccccc1Br.
What is the InChIKey of (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene?
The InChIKey is ZSJJGVVVSORLJH-UNTBIKODSA-N. The full InChI is InChI=1S/C19H23BrN2O.C6H4BrF/c20-18-8-4-5-9-19(18)23-13-10-17-15-22(12-11-21-17)14-16-6-2-1-3-7-16;7-5-3-1-2-4-6(5)8/h1-9,17,21H,10-15H2;1-4H/t17-;/m1./s1.
What are the key properties of (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene?
(3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene has a molecular weight of 550.31 g/mol, XLogP of 6.28, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-benzyl-3-[2-(2-bromophenoxy)ethyl]piperazine;1-bromo-2-fluorobenzene is sourced from PubChem (CID 162207339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).