2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride

C13H19Cl2F3N2O3 — CID 171303236

IUPAC2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
SMILESCl.Cl.Oc1cc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H17F3N2O3.2ClH/c14-13(15,16)7-9(18-3-1-17-2-4-18)12-10(20)5-8(19)6-11(12)21;;/h5-6,9,17,19-21H,1-4,7H2;2*1H/t9-;;/m0../s1
InChIKeyYWYQKFJDQCAARX-WWPIYYJJSA-N
MW379.21 g/mol
LogP2.55
Rot. Bonds3

About 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride

2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride (PubChem CID 171303236) has the molecular formula C13H19Cl2F3N2O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
PubChem CID171303236
Molecular FormulaC13H19Cl2F3N2O3
Molecular Weight379.21 g/mol
Exact Mass378.07
IUPAC Name2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
SMILESCl.Cl.Oc1cc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c(O)c1
InChIInChI=1S/C13H17F3N2O3.2ClH/c14-13(15,16)7-9(18-3-1-17-2-4-18)12-10(20)5-8(19)6-11(12)21;;/h5-6,9,17,19-21H,1-4,7H2;2*1H/t9-;;/m0../s1
InChIKeyYWYQKFJDQCAARX-WWPIYYJJSA-N
XLogP2.55
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethoxy-4-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol
CID 171164214
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2,4,6-tribromo-3-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;hydrochloride
CID 171173303
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
4-fluoro-2-[(1R)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171303318
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171166857

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The IUPAC name of 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride (CID 171303236) is 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The canonical SMILES for 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride is Cl.Cl.Oc1cc(O)c([C@H](CC(F)(F)F)N2CCNCC2)c(O)c1.
What is the InChIKey of 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
The InChIKey is YWYQKFJDQCAARX-WWPIYYJJSA-N. The full InChI is InChI=1S/C13H17F3N2O3.2ClH/c14-13(15,16)7-9(18-3-1-17-2-4-18)12-10(20)5-8(19)6-11(12)21;;/h5-6,9,17,19-21H,1-4,7H2;2*1H/t9-;;/m0../s1.
What are the key properties of 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride?
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride has a molecular weight of 379.21 g/mol, XLogP of 2.55, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride is sourced from PubChem (CID 171303236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).