1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine

C13H16BrClN2 — CID 171289378

IUPAC1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrClN2/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(15)9-12(11)14/h2-4,9,13,16H,1,5-8H2/t13-/m1/s1
InChIKeyKXAIFIIGYHEVGI-CYBMUJFWSA-N
MW315.64 g/mol
LogP3.23
Rot. Bonds3

About 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine

1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine (PubChem CID 171289378) has the molecular formula C13H16BrClN2 and a molecular weight of 315.64 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
PubChem CID171289378
Molecular FormulaC13H16BrClN2
Molecular Weight315.64 g/mol
Exact Mass314.02
IUPAC Name1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine
SMILESC=C[C@H](c1ccc(Cl)cc1Br)N1CCNCC1
InChIInChI=1S/C13H16BrClN2/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(15)9-12(11)14/h2-4,9,13,16H,1,5-8H2/t13-/m1/s1
InChIKeyKXAIFIIGYHEVGI-CYBMUJFWSA-N
XLogP3.23
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.64
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2-bromo-4-fluorophenyl)prop-2-enyl]piperazine
CID 171168872
2-bromo-3-chloro-6-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171300759
1-[(1S)-1-(2-bromo-4-chlorophenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181808
2-chloro-3-fluoro-6-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297800
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999
1-[(1R)-1-(3-bromo-4-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171289468
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171276762
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
1-[(1R)-1-(3-chlorophenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171286216
1-[(1R)-1-(2-chloro-5-fluorophenyl)prop-2-enyl]piperazine
CID 171169915
1-[(1R)-1-(3,5-dichlorophenyl)prop-2-enyl]piperazine
CID 171288389
1-[(1S)-1-(2-bromo-4-chlorophenyl)-3-fluoropropyl]piperazine
CID 171163975

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine (CID 171289378) is 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine is C=C[C@H](c1ccc(Cl)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine?
The InChIKey is KXAIFIIGYHEVGI-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H16BrClN2/c1-2-13(17-7-5-16-6-8-17)11-4-3-10(15)9-12(11)14/h2-4,9,13,16H,1,5-8H2/t13-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine?
1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine has a molecular weight of 315.64 g/mol, XLogP of 3.23, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-bromo-4-chlorophenyl)prop-2-enyl]piperazine is sourced from PubChem (CID 171289378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).