1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine

C15H20BrFN2 — CID 171289876

IUPAC1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16/h3-5,14,18H,1,6-10H2,2H3/t14-/m1/s1
InChIKeyCDFFTJPSBWLSMM-CQSZACIVSA-N
MW327.24 g/mol
LogP3.50
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine

1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine (PubChem CID 171289876) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
PubChem CID171289876
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@H](c1cccc(F)c1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16/h3-5,14,18H,1,6-10H2,2H3/t14-/m1/s1
InChIKeyCDFFTJPSBWLSMM-CQSZACIVSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.24
LogP ≤ 53.50
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

2-bromo-3-fluoro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300592
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
CID 171310131
1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164385
1-[(1S)-1-(5-bromo-2-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274415
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171288509
1-[(1R)-1-(2-bromo-5-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288510
1-[(1R)-1-(2-fluoro-5-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171289562
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine (CID 171289876) is 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@H](c1cccc(F)c1Br)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine?
The InChIKey is CDFFTJPSBWLSMM-CQSZACIVSA-N. The full InChI is InChI=1S/C15H20BrFN2/c1-11(2)10-14(19-8-6-18-7-9-19)12-4-3-5-13(17)15(12)16/h3-5,14,18H,1,6-10H2,2H3/t14-/m1/s1.
What are the key properties of 1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine?
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine has a molecular weight of 327.24 g/mol, XLogP of 3.50, 4 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-3-fluorophenyl)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171289876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).