1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine

C15H20BrFN2 — CID 171274875

IUPAC1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2/c1-2-3-4-15(19-9-7-18-8-10-19)13-6-5-12(17)11-14(13)16/h2,5-6,11,15,18H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyUQMVRIGUPLDLHL-HNNXBMFYSA-N
MW327.24 g/mol
LogP3.50
Rot. Bonds5

About 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine

1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine (PubChem CID 171274875) has the molecular formula C15H20BrFN2 and a molecular weight of 327.24 g/mol. Its IUPAC name is 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
PubChem CID171274875
Molecular FormulaC15H20BrFN2
Molecular Weight327.24 g/mol
Exact Mass326.08
IUPAC Name1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1
InChIInChI=1S/C15H20BrFN2/c1-2-3-4-15(19-9-7-18-8-10-19)13-6-5-12(17)11-14(13)16/h2,5-6,11,15,18H,1,3-4,7-10H2/t15-/m0/s1
InChIKeyUQMVRIGUPLDLHL-HNNXBMFYSA-N
XLogP3.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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

1-[(1R)-1-(4-fluoro-2-methylphenyl)pent-4-enyl]piperazine
CID 171287903
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
1-[(1S)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171163371
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine
CID 171168887
2-bromo-4-fluoro-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171300630
1-[(1R)-1-(2-bromo-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171287499
1-[(1S)-1-(4-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine
CID 171281332
1-[(1R)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine
CID 171175368
1-[(1S)-1-(2-bromo-4-fluorophenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171178788
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277762
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290387
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine (CID 171274875) is 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine is C=CCC[C@@H](c1ccc(F)cc1Br)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine?
The InChIKey is UQMVRIGUPLDLHL-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H20BrFN2/c1-2-3-4-15(19-9-7-18-8-10-19)13-6-5-12(17)11-14(13)16/h2,5-6,11,15,18H,1,3-4,7-10H2/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine?
1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine has a molecular weight of 327.24 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-bromo-4-fluorophenyl)pent-4-enyl]piperazine is sourced from PubChem (CID 171274875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).