1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride

C16H25Cl2F3N2 — CID 171309116

IUPAC1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-15(21-8-6-20-7-9-21)13-10-12(17)11-14(18)16(13)19;;/h10-11,15,20H,2-9H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyMQHRCDOAHWLHHG-CKUXDGONSA-N
MW373.29 g/mol
LogP4.47
Rot. Bonds6

About 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride

1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride (PubChem CID 171309116) has the molecular formula C16H25Cl2F3N2 and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
PubChem CID171309116
Molecular FormulaC16H25Cl2F3N2
Molecular Weight373.29 g/mol
Exact Mass372.13
IUPAC Name1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-15(21-8-6-20-7-9-21)13-10-12(17)11-14(18)16(13)19;;/h10-11,15,20H,2-9H2,1H3;2*1H/t15-;;/m0../s1
InChIKeyMQHRCDOAHWLHHG-CKUXDGONSA-N
XLogP4.47
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307818
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine
CID 171170057
1-[(1R)-1-(2,3,5-trifluorophenyl)pentyl]piperazine
CID 171170039
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171163026
1-[(1S)-1-(2,4-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308638
1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
CID 171310928
1-[(1R)-3-fluoro-1-(2,3,5-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170108
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
CID 171164996
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1S)-1-(2,3-difluorophenyl)hexyl]piperazine
CID 171164132
1-[(1R)-1-(2-bromo-5-fluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307633

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride (CID 171309116) is 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride is CCCCC[C@@H](c1cc(F)cc(F)c1F)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride?
The InChIKey is MQHRCDOAHWLHHG-CKUXDGONSA-N. The full InChI is InChI=1S/C16H23F3N2.2ClH/c1-2-3-4-5-15(21-8-6-20-7-9-21)13-10-12(17)11-14(18)16(13)19;;/h10-11,15,20H,2-9H2,1H3;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride has a molecular weight of 373.29 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171309116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).