1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride

C21H24ClF3N2 — CID 171167114

IUPAC1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CCNCC1.Cl
InChIInChI=1S/C21H23F3N2.ClH/c1-2-3-20(26-14-12-25-13-15-26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)21(22,23)24;/h2,4-11,20,25H,1,3,12-15H2;1H/t20-;/m0./s1
InChIKeyQWPSVDAZQGZKCP-BDQAORGHSA-N
MW396.88 g/mol
LogP5.32
Rot. Bonds5

About 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride

1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride (PubChem CID 171167114) has the molecular formula C21H24ClF3N2 and a molecular weight of 396.88 g/mol. Its IUPAC name is 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
PubChem CID171167114
Molecular FormulaC21H24ClF3N2
Molecular Weight396.88 g/mol
Exact Mass396.16
IUPAC Name1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CCNCC1.Cl
InChIInChI=1S/C21H23F3N2.ClH/c1-2-3-20(26-14-12-25-13-15-26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)21(22,23)24;/h2,4-11,20,25H,1,3,12-15H2;1H/t20-;/m0./s1
InChIKeyQWPSVDAZQGZKCP-BDQAORGHSA-N
XLogP5.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.88
LogP ≤ 55.32
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

(2R)-2-piperazin-1-yl-2-[4-[4-(trifluoromethyl)phenyl]phenyl]ethanol;hydrochloride
CID 171174833
1-[(1R)-1-[3,5-bis(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171285468
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]propyl]piperazine;hydrochloride
CID 171167100
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1R)-3-methyl-1-[4-[4-(trifluoromethyl)phenyl]phenyl]butyl]piperazine
CID 171172366
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1S)-4,4,4-trifluoro-1-[4-(trifluoromethyl)phenyl]butyl]piperazine
CID 171162914
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171281149

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride (CID 171167114) is 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride is C=CC[C@@H](c1ccc(-c2ccc(C(F)(F)F)cc2)cc1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride?
The InChIKey is QWPSVDAZQGZKCP-BDQAORGHSA-N. The full InChI is InChI=1S/C21H23F3N2.ClH/c1-2-3-20(26-14-12-25-13-15-26)18-6-4-16(5-7-18)17-8-10-19(11-9-17)21(22,23)24;/h2,4-11,20,25H,1,3,12-15H2;1H/t20-;/m0./s1.
What are the key properties of 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride?
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride has a molecular weight of 396.88 g/mol, XLogP of 5.32, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171167114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).