1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine

C16H23F3N2 — CID 171164996

IUPAC1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C16H23F3N2/c1-2-3-4-5-15(21-8-6-20-7-9-21)12-10-13(17)16(19)14(18)11-12/h10-11,15,20H,2-9H2,1H3/t15-/m0/s1
InChIKeyYPLGAESAIVRINX-HNNXBMFYSA-N
MW300.37 g/mol
LogP3.63
Rot. Bonds6

About 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine

1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine (PubChem CID 171164996) has the molecular formula C16H23F3N2 and a molecular weight of 300.37 g/mol. Its IUPAC name is 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
PubChem CID171164996
Molecular FormulaC16H23F3N2
Molecular Weight300.37 g/mol
Exact Mass300.18
IUPAC Name1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine
SMILESCCCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1
InChIInChI=1S/C16H23F3N2/c1-2-3-4-5-15(21-8-6-20-7-9-21)12-10-13(17)16(19)14(18)11-12/h10-11,15,20H,2-9H2,1H3/t15-/m0/s1
InChIKeyYPLGAESAIVRINX-HNNXBMFYSA-N
XLogP3.63
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.37
LogP ≤ 53.63
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_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(3,4,5-trifluorophenyl)butyl]piperazine;hydrochloride
CID 171164975
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247
(4S)-4-piperazin-1-yl-4-(3,4,5-trifluorophenyl)butan-1-ol;hydrochloride
CID 171174457
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine
CID 171170057
1-[(1S)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171164913
1-[(1R)-1-(3,4,5-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171290631
1-[(1R)-3-fluoro-1-(3,4,5-trifluorophenyl)propyl]piperazine
CID 171170267
1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171307818
1-[(1S)-1-(2,3,5-trifluorophenyl)hexyl]piperazine;dihydrochloride
CID 171309116
1-[(1R)-1-(2,3,5-trifluorophenyl)pentyl]piperazine
CID 171170039

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine?
The IUPAC name of 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine (CID 171164996) is 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine is CCCCC[C@@H](c1cc(F)c(F)c(F)c1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine?
The InChIKey is YPLGAESAIVRINX-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H23F3N2/c1-2-3-4-5-15(21-8-6-20-7-9-21)12-10-13(17)16(19)14(18)11-12/h10-11,15,20H,2-9H2,1H3/t15-/m0/s1.
What are the key properties of 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine?
1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine has a molecular weight of 300.37 g/mol, XLogP of 3.63, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3,4,5-trifluorophenyl)hexyl]piperazine is sourced from PubChem (CID 171164996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).