1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride

C14H20BrCl2FN2 — CID 171289859

IUPAC1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cccc(F)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(16)14(11)15;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyCMBOHHYGKRTAIP-FFXKMJQXSA-N
MW386.14 g/mol
LogP3.95
Rot. Bonds4

About 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171289859) has the molecular formula C14H20BrCl2FN2 and a molecular weight of 386.14 g/mol. Its IUPAC name is 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171289859
Molecular FormulaC14H20BrCl2FN2
Molecular Weight386.14 g/mol
Exact Mass384.02
IUPAC Name1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cccc(F)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(16)14(11)15;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m1../s1
InChIKeyCMBOHHYGKRTAIP-FFXKMJQXSA-N
XLogP3.95
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.14
LogP ≤ 53.95
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-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-(2-bromo-3-fluorophenyl)-3-methylbutyl]piperazine;hydrochloride
CID 171164385
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
(3S)-3-(2-bromo-3-fluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306035
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572
1-[(1S)-1-(2-bromo-3-fluorophenyl)-4-methylpentyl]piperazine
CID 171310131
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1S)-1-(2,3-dichlorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277288

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171289859) is 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1cccc(F)c1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is CMBOHHYGKRTAIP-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H18BrFN2.2ClH/c1-2-4-13(18-9-7-17-8-10-18)11-5-3-6-12(16)14(11)15;;/h2-3,5-6,13,17H,1,4,7-10H2;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 386.14 g/mol, XLogP of 3.95, 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)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171289859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).