1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride

C16H23Cl2F3N2O — CID 171280487

IUPAC1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O.2ClH/c1-12(2)11-14(21-9-7-20-8-10-21)13-5-3-4-6-15(13)22-16(17,18)19;;/h3-6,14,20H,1,7-11H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyAEUSSGVRHMCDIC-UTLKBRERSA-N
MW387.27 g/mol
LogP4.34
Rot. Bonds5

About 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride

1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride (PubChem CID 171280487) has the molecular formula C16H23Cl2F3N2O and a molecular weight of 387.27 g/mol. Its IUPAC name is 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
PubChem CID171280487
Molecular FormulaC16H23Cl2F3N2O
Molecular Weight387.27 g/mol
Exact Mass386.11
IUPAC Name1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21F3N2O.2ClH/c1-12(2)11-14(21-9-7-20-8-10-21)13-5-3-4-6-15(13)22-16(17,18)19;;/h3-6,14,20H,1,7-11H2,2H3;2*1H/t14-;;/m0../s1
InChIKeyAEUSSGVRHMCDIC-UTLKBRERSA-N
XLogP4.34
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine
CID 171293108
1-[(1S)-1-[5-bromo-2-(trifluoromethoxy)phenyl]-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171279401
1-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172093
2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]-4-(trifluoromethoxy)phenol
CID 171280512
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171165820
(3S)-3-piperazin-1-yl-3-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propan-1-ol;hydrochloride
CID 171174568
1-[(1R)-3,3,3-trifluoro-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]propyl]piperazine;dihydrochloride
CID 171303826
1-[(1S)-4-methyl-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pentyl]piperazine;dihydrochloride
CID 171310278
1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride (CID 171280487) is 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
The InChIKey is AEUSSGVRHMCDIC-UTLKBRERSA-N. The full InChI is InChI=1S/C16H21F3N2O.2ClH/c1-12(2)11-14(21-9-7-20-8-10-21)13-5-3-4-6-15(13)22-16(17,18)19;;/h3-6,14,20H,1,7-11H2,2H3;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride has a molecular weight of 387.27 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).