2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride

C14H19Cl2F3N2O — CID 171299039

IUPAC2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
SMILESC=C[C@@H](c1cc(C(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17F3N2O.2ClH/c1-2-12(19-7-5-18-6-8-19)11-9-10(14(15,16)17)3-4-13(11)20;;/h2-4,9,12,18,20H,1,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyUWJQZHHZVIISIY-LTCKWSDVSA-N
MW359.22 g/mol
LogP3.39
Rot. Bonds3

About 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride

2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171299039) has the molecular formula C14H19Cl2F3N2O and a molecular weight of 359.22 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171299039
Molecular FormulaC14H19Cl2F3N2O
Molecular Weight359.22 g/mol
Exact Mass358.08
IUPAC Name2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
SMILESC=C[C@@H](c1cc(C(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H17F3N2O.2ClH/c1-2-12(19-7-5-18-6-8-19)11-9-10(14(15,16)17)3-4-13(11)20;;/h2-4,9,12,18,20H,1,5-8H2;2*1H/t12-;;/m0../s1
InChIKeyUWJQZHHZVIISIY-LTCKWSDVSA-N
XLogP3.39
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.22
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171291588
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171170647
1-[(1S)-1-[2,4-bis(trifluoromethyl)phenyl]prop-2-enyl]piperazine;dihydrochloride
CID 171280542
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171301523
2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 131622980
2-(1-hydroxy-2-piperazin-1-ylpropyl)-4-(trifluoromethyl)phenol
CID 82262802
1-[(1S)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]prop-2-enyl]piperazine
CID 171166065
1-[(1S)-1-[5-fluoro-2-(trifluoromethyl)phenyl]prop-2-enyl]piperazine;hydrochloride
CID 171166146
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
4-bromo-2-[(1S)-1-piperazin-1-ylprop-2-enyl]-6-(trifluoromethyl)phenol
CID 171299398
2-[(1R)-1-aminoprop-2-enyl]-4-(trifluoromethyl)phenol;hydrochloride
CID 171258066

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride (CID 171299039) is 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride is C=C[C@@H](c1cc(C(F)(F)F)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is UWJQZHHZVIISIY-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H17F3N2O.2ClH/c1-2-12(19-7-5-18-6-8-19)11-9-10(14(15,16)17)3-4-13(11)20;;/h2-4,9,12,18,20H,1,5-8H2;2*1H/t12-;;/m0../s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride?
2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 359.22 g/mol, XLogP of 3.39, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171299039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).