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

C15H21Cl2F3N2 — CID 171277543

IUPAC1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19F3N2.2ClH/c1-10(2)7-14(20-5-3-19-4-6-20)15-12(17)8-11(16)9-13(15)18;;/h8-9,14,19H,1,3-7H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyJKCUVAKCAAUHRL-UTLKBRERSA-N
MW357.25 g/mol
LogP3.86
Rot. Bonds4

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

1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171277543) has the molecular formula C15H21Cl2F3N2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171277543
Molecular FormulaC15H21Cl2F3N2
Molecular Weight357.25 g/mol
Exact Mass356.10
IUPAC Name1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H19F3N2.2ClH/c1-10(2)7-14(20-5-3-19-4-6-20)15-12(17)8-11(16)9-13(15)18;;/h8-9,14,19H,1,3-7H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyJKCUVAKCAAUHRL-UTLKBRERSA-N
XLogP3.86
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 53.86
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

3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673
1-[(1S)-1-(2,4-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171273180
1-[(1R)-1-(2,4,6-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171169950
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
1-[(1R)-1-(2-bromo-6-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171289311
1-[(1R)-1-(3-chloro-2,6-difluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171292480
1-[(1R)-1-(3-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285907
4-fluoro-2-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285748
5-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]benzene-1,3-diol;dihydrochloride
CID 171273875

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171277543) is 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1c(F)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is JKCUVAKCAAUHRL-UTLKBRERSA-N. The full InChI is InChI=1S/C15H19F3N2.2ClH/c1-10(2)7-14(20-5-3-19-4-6-20)15-12(17)8-11(16)9-13(15)18;;/h8-9,14,19H,1,3-7H2,2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 357.25 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).