2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride

C13H17Cl2F5N2O — CID 171301523

IUPAC2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(C(F)(F)F)cc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.2ClH/c14-12(15)11(20-5-3-19-4-6-20)9-7-8(13(16,17)18)1-2-10(9)21;;/h1-2,7,11-12,19,21H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyFCFHLYXOUCJFLM-IDMXKUIJSA-N
MW383.19 g/mol
LogP3.47
Rot. Bonds3

About 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride (PubChem CID 171301523) has the molecular formula C13H17Cl2F5N2O and a molecular weight of 383.19 g/mol. Its IUPAC name is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride.

Molecular Properties

Compound Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
PubChem CID171301523
Molecular FormulaC13H17Cl2F5N2O
Molecular Weight383.19 g/mol
Exact Mass382.06
IUPAC Name2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride
SMILESCl.Cl.Oc1ccc(C(F)(F)F)cc1[C@@H](C(F)F)N1CCNCC1
InChIInChI=1S/C13H15F5N2O.2ClH/c14-12(15)11(20-5-3-19-4-6-20)9-7-8(13(16,17)18)1-2-10(9)21;;/h1-2,7,11-12,19,21H,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyFCFHLYXOUCJFLM-IDMXKUIJSA-N
XLogP3.47
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.19
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol;dihydrochloride
CID 171287414
1-[(1S)-2,2-difluoro-1-[2-fluoro-4-(trifluoromethyl)phenyl]ethyl]piperazine;dihydrochloride
CID 171291681
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,4-diol
CID 171287413
2-[(1S)-1-piperazin-1-ylprop-2-enyl]-4-(trifluoromethyl)phenol;dihydrochloride
CID 171299039
2-(1-hydroxy-2-piperazin-1-ylpropyl)-4-(trifluoromethyl)phenol
CID 82262802
2-[(S)-cyclohexyl(piperazin-1-yl)methyl]-4-(trifluoromethyl)phenol
CID 171299054
1-[(1R)-1-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]-2,2-difluoroethyl]piperazine
CID 171279941
4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]benzene-1,2-diol;dihydrochloride
CID 171272474
1-[(1S)-2,2-difluoro-1-[2-(trifluoromethyl)phenyl]ethyl]piperazine
CID 171291204
2-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-5-methylphenol
CID 171281738
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3,3-difluoropropyl]piperazine;hydrochloride
CID 171177157
(2S)-2-[2,5-bis(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171173861

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The IUPAC name of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride (CID 171301523) is 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride.
What is the SMILES notation for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The canonical SMILES for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride is Cl.Cl.Oc1ccc(C(F)(F)F)cc1[C@@H](C(F)F)N1CCNCC1.
What is the InChIKey of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride?
The InChIKey is FCFHLYXOUCJFLM-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H15F5N2O.2ClH/c14-12(15)11(20-5-3-19-4-6-20)9-7-8(13(16,17)18)1-2-10(9)21;;/h1-2,7,11-12,19,21H,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride?
2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride has a molecular weight of 383.19 g/mol, XLogP of 3.47, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-2,2-difluoro-1-piperazin-1-ylethyl]-4-(trifluoromethyl)phenol;dihydrochloride is sourced from PubChem (CID 171301523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).