1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride

C16H24BrCl2F3N2 — CID 171309239

IUPAC1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22BrF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17;;/h5-6,11,15,21H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyNPBAWNWMDPZAEZ-CKUXDGONSA-N
MW452.19 g/mol
LogP5.45
Rot. Bonds5

About 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride

1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride (PubChem CID 171309239) has the molecular formula C16H24BrCl2F3N2 and a molecular weight of 452.19 g/mol. Its IUPAC name is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
PubChem CID171309239
Molecular FormulaC16H24BrCl2F3N2
Molecular Weight452.19 g/mol
Exact Mass450.05
IUPAC Name1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
SMILESCCCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22BrF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17;;/h5-6,11,15,21H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyNPBAWNWMDPZAEZ-CKUXDGONSA-N
XLogP5.45
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.19
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]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-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine;dihydrochloride
CID 171311002
1-[(1S)-1-[2-chloro-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride
CID 171309341
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]-4-methylpentyl]piperazine
CID 171311001
1-[(1R)-1-[2-fluoro-4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171307950
1-[(1S)-1-(2-bromo-5-fluorophenyl)pentyl]piperazine
CID 171163752
1-[(1R)-1-(2,5-dibromophenyl)pentyl]piperazine
CID 171308409
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pent-4-enyl]piperazine
CID 171278983
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]but-3-enyl]piperazine;dihydrochloride
CID 171291593
1-[(1S)-1-[4-(trifluoromethyl)phenyl]pentyl]piperazine
CID 171162894
1-[(1R)-1-[2-bromo-5-(trifluoromethyl)phenyl]ethyl]piperazine;hydrochloride
CID 171170551
(4R)-4-[2-fluoro-4-(trifluoromethyl)phenyl]-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173767

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride (CID 171309239) is 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride is CCCC[C@@H](c1cc(C(F)(F)F)ccc1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride?
The InChIKey is NPBAWNWMDPZAEZ-CKUXDGONSA-N. The full InChI is InChI=1S/C16H22BrF3N2.2ClH/c1-2-3-4-15(22-9-7-21-8-10-22)13-11-12(16(18,19)20)5-6-14(13)17;;/h5-6,11,15,21H,2-4,7-10H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride?
1-[(1S)-1-[2-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride has a molecular weight of 452.19 g/mol, XLogP of 5.45, 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-bromo-5-(trifluoromethyl)phenyl]pentyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).