1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride

C15H21Cl2FN2 — CID 171166503

IUPAC1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClFN2.ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(2)15(14)16;/h3,5-6,13,18H,1,4,7-10H2,2H3;1H/t13-;/m0./s1
InChIKeyHPDFGSJFATVEKM-ZOWNYOTGSA-N
MW319.25 g/mol
LogP3.73
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171166503) has the molecular formula C15H21Cl2FN2 and a molecular weight of 319.25 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
PubChem CID171166503
Molecular FormulaC15H21Cl2FN2
Molecular Weight319.25 g/mol
Exact Mass318.11
IUPAC Name1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C15H20ClFN2.ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(2)15(14)16;/h3,5-6,13,18H,1,4,7-10H2,2H3;1H/t13-;/m0./s1
InChIKeyHPDFGSJFATVEKM-ZOWNYOTGSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.25
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)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-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
3-fluoro-6-methyl-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300886
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)ethyl]piperazine
CID 171171913
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride (CID 171166503) is 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is HPDFGSJFATVEKM-ZOWNYOTGSA-N. The full InChI is InChI=1S/C15H20ClFN2.ClH/c1-3-4-13(19-9-7-18-8-10-19)14-12(17)6-5-11(2)15(14)16;/h3,5-6,13,18H,1,4,7-10H2,2H3;1H/t13-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 319.25 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171166503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).