1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine

C15H19Cl3N2 — CID 171282007

IUPAC1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H19Cl3N2/c1-2-3-4-13(20-9-7-19-8-10-20)14-11(16)5-6-12(17)15(14)18/h2,5-6,13,19H,1,3-4,7-10H2/t13-/m0/s1
InChIKeyCHCHQDBKMPLIDC-ZDUSSCGKSA-N
MW333.69 g/mol
LogP4.56
Rot. Bonds5

About 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine

1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine (PubChem CID 171282007) has the molecular formula C15H19Cl3N2 and a molecular weight of 333.69 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
PubChem CID171282007
Molecular FormulaC15H19Cl3N2
Molecular Weight333.69 g/mol
Exact Mass332.06
IUPAC Name1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine
SMILESC=CCC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1
InChIInChI=1S/C15H19Cl3N2/c1-2-3-4-13(20-9-7-19-8-10-20)14-11(16)5-6-12(17)15(14)18/h2,5-6,13,19H,1,3-4,7-10H2/t13-/m0/s1
InChIKeyCHCHQDBKMPLIDC-ZDUSSCGKSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.69
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992
6-chloro-3-fluoro-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171302070
1-[(1S)-4,4,4-trifluoro-1-(2,3,6-trichlorophenyl)butyl]piperazine;hydrochloride
CID 171167220
3-bromo-6-chloro-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171297712
1-[(1S)-2-fluoro-1-(2,3,6-trichlorophenyl)ethyl]piperazine;hydrochloride
CID 171182196
(3R)-3-piperazin-1-yl-3-(2,3,6-trichlorophenyl)propanenitrile
CID 171307072
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
1-[(1R)-1-(3,6-dichloro-2-fluorophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296396

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine (CID 171282007) is 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine is C=CCC[C@@H](c1c(Cl)ccc(Cl)c1Cl)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine?
The InChIKey is CHCHQDBKMPLIDC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19Cl3N2/c1-2-3-4-13(20-9-7-19-8-10-20)14-11(16)5-6-12(17)15(14)18/h2,5-6,13,19H,1,3-4,7-10H2/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine?
1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine has a molecular weight of 333.69 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,6-trichlorophenyl)pent-4-enyl]piperazine is sourced from PubChem (CID 171282007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).