1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride

C16H22Cl3F3N2 — CID 171283528

IUPAC1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)12-5-6-13(14(17)11-12)16(18,19)20;;/h2,5-6,11,15,21H,1,3-4,7-10H2;2*1H/t15-;;/m0../s1
InChIKeyKOJPTZSKGVDOQO-CKUXDGONSA-N
MW405.72 g/mol
LogP5.11
Rot. Bonds5

About 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride

1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171283528) has the molecular formula C16H22Cl3F3N2 and a molecular weight of 405.72 g/mol. Its IUPAC name is 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
PubChem CID171283528
Molecular FormulaC16H22Cl3F3N2
Molecular Weight405.72 g/mol
Exact Mass404.08
IUPAC Name1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20ClF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)12-5-6-13(14(17)11-12)16(18,19)20;;/h2,5-6,11,15,21H,1,3-4,7-10H2;2*1H/t15-;;/m0../s1
InChIKeyKOJPTZSKGVDOQO-CKUXDGONSA-N
XLogP5.11
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.72
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-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-[3-chloro-4-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171172870
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172858
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]-4,4,4-trifluorobutyl]piperazine
CID 171172857
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropan-1-ol
CID 171174033
(2R)-2-[3-chloro-4-(trifluoromethyl)phenyl]-2-piperazin-1-ylethanol;hydrochloride
CID 171174831
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171309700
1-[(1R)-1-[3-chloro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308402
(4R)-4-[3-chloro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol
CID 171174087
1-[(1R)-1-[3-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171291315
(3R)-3-[3-chloro-4-(trifluoromethyl)phenyl]-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307155
1-[(1R)-1-[4-chloro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine
CID 171170793
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride (CID 171283528) is 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride is C=CCC[C@@H](c1ccc(C(F)(F)F)c(Cl)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is KOJPTZSKGVDOQO-CKUXDGONSA-N. The full InChI is InChI=1S/C16H20ClF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)12-5-6-13(14(17)11-12)16(18,19)20;;/h2,5-6,11,15,21H,1,3-4,7-10H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride?
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 405.72 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).