1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride

C15H22Cl2F2N2 — CID 171293015

IUPAC1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F2N2.2ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(16)6-5-11(2)15(14)17;;/h3,5-6,13,18H,1,4,7-10H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyLCABKEZYJCPRRJ-FFXKMJQXSA-N
MW339.26 g/mol
LogP3.64
Rot. Bonds4

About 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171293015) has the molecular formula C15H22Cl2F2N2 and a molecular weight of 339.26 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171293015
Molecular FormulaC15H22Cl2F2N2
Molecular Weight339.26 g/mol
Exact Mass338.11
IUPAC Name1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H20F2N2.2ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(16)6-5-11(2)15(14)17;;/h3,5-6,13,18H,1,4,7-10H2,2H3;2*1H/t13-;;/m1../s1
InChIKeyLCABKEZYJCPRRJ-FFXKMJQXSA-N
XLogP3.64
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.26
LogP ≤ 53.64
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-difluoro-3-methylphenyl)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-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180623
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)butyl]piperazine;hydrochloride
CID 171171970
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166538
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)prop-2-enyl]piperazine;hydrochloride
CID 171166634
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1S)-1-(2,6-difluoro-3-methylphenyl)pentyl]piperazine;hydrochloride
CID 171166670
6-bromo-3-fluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297968

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171293015) is 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1c(F)ccc(C)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is LCABKEZYJCPRRJ-FFXKMJQXSA-N. The full InChI is InChI=1S/C15H20F2N2.2ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(16)6-5-11(2)15(14)17;;/h3,5-6,13,18H,1,4,7-10H2,2H3;2*1H/t13-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 339.26 g/mol, XLogP of 3.64, 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-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171293015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).