1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride

C15H18Cl2F6N2 — CID 171280542

IUPAC1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H16F6N2.2ClH/c1-2-13(23-7-5-22-6-8-23)11-4-3-10(14(16,17)18)9-12(11)15(19,20)21;;/h2-4,9,13,22H,1,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyLYZCMZPEPWLTII-GXKRWWSZSA-N
MW411.22 g/mol
LogP4.70
Rot. Bonds3

About 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride

1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171280542) has the molecular formula C15H18Cl2F6N2 and a molecular weight of 411.22 g/mol. Its IUPAC name is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
PubChem CID171280542
Molecular FormulaC15H18Cl2F6N2
Molecular Weight411.22 g/mol
Exact Mass410.08
IUPAC Name1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H16F6N2.2ClH/c1-2-13(23-7-5-22-6-8-23)11-4-3-10(14(16,17)18)9-12(11)15(19,20)21;;/h2-4,9,13,22H,1,5-8H2;2*1H/t13-;;/m0../s1
InChIKeyLYZCMZPEPWLTII-GXKRWWSZSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.22
LogP ≤ 54.70
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-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171299039
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171166814
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171166146
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171166750
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172090
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171166735
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171310345
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbutyl]piperazine
CID 171166855
1-[(1R)-1-[2,4-bis(trifluoromethyl)phenyl]-3-methylbut-3-enyl]piperazine
CID 171293186
1-[(S)-[2,4-bis(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171280552

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride (CID 171280542) is 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride is C=C[C@@H](c1ccc(C(F)(F)F)cc1C(F)(F)F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is LYZCMZPEPWLTII-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H16F6N2.2ClH/c1-2-13(23-7-5-22-6-8-23)11-4-3-10(14(16,17)18)9-12(11)15(19,20)21;;/h2-4,9,13,22H,1,5-8H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride?
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 411.22 g/mol, XLogP of 4.70, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).