1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride

C14H20Cl3FN2 — CID 171277022

IUPAC1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(F)cc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18ClFN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyVLZICUOAETYDIN-UTLKBRERSA-N
MW341.69 g/mol
LogP3.85
Rot. Bonds4

About 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171277022) has the molecular formula C14H20Cl3FN2 and a molecular weight of 341.69 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171277022
Molecular FormulaC14H20Cl3FN2
Molecular Weight341.69 g/mol
Exact Mass340.07
IUPAC Name1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(F)cc1Cl)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H18ClFN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m0../s1
InChIKeyVLZICUOAETYDIN-UTLKBRERSA-N
XLogP3.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.69
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;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-[(1R)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine
CID 171169563
1-[(1S)-1-(2,4-difluorophenyl)but-3-enyl]piperazine
CID 171163003
1-[(1R)-1-(2-chlorophenyl)but-3-enyl]piperazine
CID 171294077
2-(2-chloro-4-fluorophenyl)-2-piperazin-1-ylethanol
CID 114064745
1-[(1S)-1-[4-fluoro-2-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171166015
1-[(1R)-1-(2-chloro-4-fluorophenyl)butyl]piperazine;dihydrochloride
CID 171289658
1-[(1R)-1-[2-chloro-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171292774
1-[(1R)-1-(4-fluoro-2-nitrophenyl)but-3-enyl]piperazine
CID 171290810
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
(4R)-4-(2-chloro-4-fluorophenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173584

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride (CID 171277022) is 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccc(F)cc1Cl)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is VLZICUOAETYDIN-UTLKBRERSA-N. The full InChI is InChI=1S/C14H18ClFN2.2ClH/c1-2-3-14(18-8-6-17-7-9-18)12-5-4-11(16)10-13(12)15;;/h2,4-5,10,14,17H,1,3,6-9H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 341.69 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-chloro-4-fluorophenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171277022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).