1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride

C14H19BrCl2F2N2 — CID 171278608

IUPAC1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17BrF2N2.2ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;;/h2,8-9,13,18H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyGKICSFDQIAYJJJ-GXKRWWSZSA-N
MW404.13 g/mol
LogP4.09
Rot. Bonds4

About 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171278608) has the molecular formula C14H19BrCl2F2N2 and a molecular weight of 404.13 g/mol. Its IUPAC name is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171278608
Molecular FormulaC14H19BrCl2F2N2
Molecular Weight404.13 g/mol
Exact Mass402.01
IUPAC Name1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17BrF2N2.2ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;;/h2,8-9,13,18H,1,3-7H2;2*1H/t13-;;/m0../s1
InChIKeyGKICSFDQIAYJJJ-GXKRWWSZSA-N
XLogP4.09
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.13
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
(2S)-2-(4-bromo-2,6-difluorophenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171173708
1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1S)-1-(3-bromo-5-fluorophenyl)but-3-enyl]piperazine
CID 171163997
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)-3-fluoropropyl]piperazine
CID 171165155
(3S)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171306117
1-[(1R)-1-(4-bromo-2,6-difluorophenyl)-4,4,4-trifluorobutyl]piperazine
CID 171170480
(3R)-3-(4-bromo-2,6-difluorophenyl)-3-piperazin-1-ylpropan-1-ol
CID 171173711
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171278608) is 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1c(F)cc(Br)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is GKICSFDQIAYJJJ-GXKRWWSZSA-N. The full InChI is InChI=1S/C14H17BrF2N2.2ClH/c1-2-3-13(19-6-4-18-5-7-19)14-11(16)8-10(15)9-12(14)17;;/h2,8-9,13,18H,1,3-7H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 404.13 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171278608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).