1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride

C15H20ClF3N2O — CID 171172093

IUPAC1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H19F3N2O.ClH/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18;/h2-4,6-7,13,19H,1,5,8-11H2;1H/t13-;/m1./s1
InChIKeyKFJNLHRIXMTQFH-BTQNPOSSSA-N
MW336.79 g/mol
LogP3.53
Rot. Bonds5

About 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride

1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171172093) has the molecular formula C15H20ClF3N2O and a molecular weight of 336.79 g/mol. Its IUPAC name is 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171172093
Molecular FormulaC15H20ClF3N2O
Molecular Weight336.79 g/mol
Exact Mass336.12
IUPAC Name1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl
InChIInChI=1S/C15H19F3N2O.ClH/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18;/h2-4,6-7,13,19H,1,5,8-11H2;1H/t13-;/m1./s1
InChIKeyKFJNLHRIXMTQFH-BTQNPOSSSA-N
XLogP3.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.79
LogP ≤ 53.53
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-[(1S)-3-fluoro-1-[2-(trifluoromethoxy)phenyl]propyl]piperazine;hydrochloride
CID 171166620
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171293086
1-[(1S)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171280487
1-[(1S)-1-[2-(1,1,2,2-tetrafluoroethoxy)phenyl]pent-4-enyl]piperazine
CID 171279614
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-3-methyl-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine
CID 171293108
1-[(1S)-1-(2-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171280664
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1S)-1-[2-(trifluoromethylsulfanyl)phenyl]but-3-enyl]piperazine
CID 171167135
1-[(1R)-1-[3-chloro-4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292097
1-[(1R)-1-(2-bromophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171285069
1-[(1S)-1-[2-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171165572

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride (CID 171172093) is 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1ccccc1OC(F)(F)F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is KFJNLHRIXMTQFH-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H19F3N2O.ClH/c1-2-5-13(20-10-8-19-9-11-20)12-6-3-4-7-14(12)21-15(16,17)18;/h2-4,6-7,13,19H,1,5,8-11H2;1H/t13-;/m1./s1.
What are the key properties of 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 336.79 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-[2-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171172093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).