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

C14H20Cl2F2N2O — CID 171297648

IUPAC3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1
InChIKeyWOVHUJVLVSHAGJ-LTCKWSDVSA-N
MW341.23 g/mol
LogP3.04
Rot. Bonds4

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

3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171297648) has the molecular formula C14H20Cl2F2N2O and a molecular weight of 341.23 g/mol. Its IUPAC name is 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171297648
Molecular FormulaC14H20Cl2F2N2O
Molecular Weight341.23 g/mol
Exact Mass340.09
IUPAC Name3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=CC[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1
InChIKeyWOVHUJVLVSHAGJ-LTCKWSDVSA-N
XLogP3.04
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.23
LogP ≤ 53.04
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'}

Analyze 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S)-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171164612
3,5-difluoro-2-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol
CID 171297673
3,5-difluoro-2-[(1R)-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171300143
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
1-[(1S)-1-(4-bromo-2,6-difluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171278608
3,6-difluoro-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171300086
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
(2R)-2-piperazin-1-yl-2-(2,4,6-trifluorophenyl)ethanol;hydrochloride
CID 171174411
1-[(1S)-3-methyl-1-(2,4,6-trifluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171277543
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003

Frequently Asked Questions

What is the IUPAC name of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171297648) is 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=CC[C@@H](c1c(O)cc(F)cc1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is WOVHUJVLVSHAGJ-LTCKWSDVSA-N. The full InChI is InChI=1S/C14H18F2N2O.2ClH/c1-2-3-12(18-6-4-17-5-7-18)14-11(16)8-10(15)9-13(14)19;;/h2,8-9,12,17,19H,1,3-7H2;2*1H/t12-;;/m0../s1.
What are the key properties of 3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 341.23 g/mol, XLogP of 3.04, 4 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-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171297648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).