1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride

C14H19BrClFN2 — CID 171163292

IUPAC1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18BrFN2.ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;/h2,4-5,10,14,17H,1,3,6-9H2;1H/t14-;/m0./s1
InChIKeyMEUWAJIIYZNYRN-UQKRIMTDSA-N
MW349.68 g/mol
LogP3.53
Rot. Bonds4

About 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171163292) has the molecular formula C14H19BrClFN2 and a molecular weight of 349.68 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
PubChem CID171163292
Molecular FormulaC14H19BrClFN2
Molecular Weight349.68 g/mol
Exact Mass348.04
IUPAC Name1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18BrFN2.ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;/h2,4-5,10,14,17H,1,3,6-9H2;1H/t14-;/m0./s1
InChIKeyMEUWAJIIYZNYRN-UQKRIMTDSA-N
XLogP3.53
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.68
LogP ≤ 53.53
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-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine
CID 171173178
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
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-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride (CID 171163292) is 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is MEUWAJIIYZNYRN-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H18BrFN2.ClH/c1-2-3-14(18-8-6-17-7-9-18)12-10-11(15)4-5-13(12)16;/h2,4-5,10,14,17H,1,3,6-9H2;1H/t14-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 349.68 g/mol, XLogP of 3.53, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171163292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).