1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride

C16H26Cl3FN2 — CID 171309330

IUPAC1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyVIXSXRRHUQZQSV-CKUXDGONSA-N
MW371.76 g/mol
LogP4.85
Rot. Bonds6

About 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171309330) has the molecular formula C16H26Cl3FN2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171309330
Molecular FormulaC16H26Cl3FN2
Molecular Weight371.76 g/mol
Exact Mass370.11
IUPAC Name1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cccc(Cl)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24ClFN2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyVIXSXRRHUQZQSV-CKUXDGONSA-N
XLogP4.85
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(2,3-dichlorophenyl)hexyl]piperazine;dihydrochloride
CID 171309076
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1S)-1-(3-bromo-2-fluorophenyl)hexyl]piperazine;hydrochloride
CID 171163924
1-[(1S)-1-(2-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308642
1-[(1R)-1-(2-fluorophenyl)hexyl]piperazine
CID 171168263
2-fluoro-6-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307333
1-[(1S)-1-(2-chloro-6-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171309408
1-[(1S)-1-(2-chloro-5-fluorophenyl)pentyl]piperazine;hydrochloride
CID 171164586
3-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol;dihydrochloride
CID 171307509
2-[(1R)-1-piperazin-1-ylhexyl]phenol;dihydrochloride
CID 171307505
1-[(1S)-1-(2-fluoro-3-pyridinyl)hexyl]piperazine;dihydrochloride
CID 171308988
1-[(1R)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308030

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride (CID 171309330) is 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cccc(Cl)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is VIXSXRRHUQZQSV-CKUXDGONSA-N. The full InChI is InChI=1S/C16H24ClFN2.2ClH/c1-2-3-4-8-15(20-11-9-19-10-12-20)13-6-5-7-14(17)16(13)18;;/h5-7,15,19H,2-4,8-12H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-chloro-2-fluorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 371.76 g/mol, XLogP of 4.85, 6 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-2-fluorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).