3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C13H18Cl2F2N2O — CID 171297640

IUPAC3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16F2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h2,7-8,11,16,18H,1,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyRHZKQUCAXLZYNQ-IDMXKUIJSA-N
MW327.20 g/mol
LogP2.65
Rot. Bonds3

About 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171297640) has the molecular formula C13H18Cl2F2N2O and a molecular weight of 327.20 g/mol. Its IUPAC name is 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171297640
Molecular FormulaC13H18Cl2F2N2O
Molecular Weight327.20 g/mol
Exact Mass326.08
IUPAC Name3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16F2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h2,7-8,11,16,18H,1,3-6H2;2*1H/t11-;;/m0../s1
InChIKeyRHZKQUCAXLZYNQ-IDMXKUIJSA-N
XLogP2.65
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.20
LogP ≤ 52.65
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

3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
1-[(1R)-1-(4-chloro-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171172260
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)prop-2-enyl]piperazine
CID 171165086
2-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-3,5-difluorophenol;dihydrochloride
CID 171297670
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171163000
3,5-dichloro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171283799
1-[(1R)-1-(2,3,6-trifluorophenyl)prop-2-enyl]piperazine;hydrochloride
CID 171169964
4-fluoro-2-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol
CID 171168152
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673
1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
1-[(1S)-1-(2,4-difluorophenyl)prop-2-enyl]piperazine
CID 171162999

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171297640) is 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is RHZKQUCAXLZYNQ-IDMXKUIJSA-N. The full InChI is InChI=1S/C13H16F2N2O.2ClH/c1-2-11(17-5-3-16-4-6-17)13-10(15)7-9(14)8-12(13)18;;/h2,7-8,11,16,18H,1,3-6H2;2*1H/t11-;;/m0../s1.
What are the key properties of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 327.20 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).