1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride

C14H19ClF2N2 — CID 171169529

IUPAC1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1c(F)cccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18F2N2.ClH/c1-2-4-13(18-9-7-17-8-10-18)14-11(15)5-3-6-12(14)16;/h2-3,5-6,13,17H,1,4,7-10H2;1H/t13-;/m1./s1
InChIKeyJAYQZCPIUVPFQC-BTQNPOSSSA-N
MW288.77 g/mol
LogP2.91
Rot. Bonds4

About 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride

1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171169529) has the molecular formula C14H19ClF2N2 and a molecular weight of 288.77 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
PubChem CID171169529
Molecular FormulaC14H19ClF2N2
Molecular Weight288.77 g/mol
Exact Mass288.12
IUPAC Name1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1c(F)cccc1F)N1CCNCC1.Cl
InChIInChI=1S/C14H18F2N2.ClH/c1-2-4-13(18-9-7-17-8-10-18)14-11(15)5-3-6-12(14)16;/h2-3,5-6,13,17H,1,4,7-10H2;1H/t13-;/m1./s1
InChIKeyJAYQZCPIUVPFQC-BTQNPOSSSA-N
XLogP2.91
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.77
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride 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-bromo-3-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171289859
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1S)-1-(2,6-difluorophenyl)-2-fluoroethyl]piperazine
CID 171181869
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
(2R)-2-(2,6-difluorophenyl)-2-piperazin-1-ylethanol
CID 171174339
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
1-[(1S)-1-(3-bromo-2-fluorophenyl)but-3-enyl]piperazine
CID 171163917

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride (CID 171169529) is 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1c(F)cccc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is JAYQZCPIUVPFQC-BTQNPOSSSA-N. The full InChI is InChI=1S/C14H18F2N2.ClH/c1-2-4-13(18-9-7-17-8-10-18)14-11(15)5-3-6-12(14)16;/h2-3,5-6,13,17H,1,4,7-10H2;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 288.77 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171169529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).