1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride

C15H22ClFN2 — CID 171164286

IUPAC1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H21FN2.ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)14(16)11-13;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;1H/t15-;/m0./s1
InChIKeyVXZJSMHPEXWOGZ-RSAXXLAASA-N
MW284.81 g/mol
LogP3.08
Rot. Bonds4

About 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171164286) has the molecular formula C15H22ClFN2 and a molecular weight of 284.81 g/mol. Its IUPAC name is 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
PubChem CID171164286
Molecular FormulaC15H22ClFN2
Molecular Weight284.81 g/mol
Exact Mass284.15
IUPAC Name1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1.Cl
InChIInChI=1S/C15H21FN2.ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)14(16)11-13;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;1H/t15-;/m0./s1
InChIKeyVXZJSMHPEXWOGZ-RSAXXLAASA-N
XLogP3.08
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.81
LogP ≤ 53.08
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-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1S)-1-(3-fluoro-4-methylphenyl)propyl]piperazine;dihydrochloride
CID 171277140
(2R)-2-(3-fluoro-4-methylphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171174363
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171293015
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1R)-1-(4-fluoro-3-nitrophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171291430
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride (CID 171164286) is 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1ccc(C)c(F)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is VXZJSMHPEXWOGZ-RSAXXLAASA-N. The full InChI is InChI=1S/C15H21FN2.ClH/c1-3-4-15(18-9-7-17-8-10-18)13-6-5-12(2)14(16)11-13;/h3,5-6,11,15,17H,1,4,7-10H2,2H3;1H/t15-;/m0./s1.
What are the key properties of 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 284.81 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171164286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).