1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine

C13H12F8N2 — CID 171166857

IUPAC1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
SMILESFc1c(F)c(F)c([C@H](CC(F)(F)F)N2CCNCC2)c(F)c1F
InChIInChI=1S/C13H12F8N2/c14-8-7(9(15)11(17)12(18)10(8)16)6(5-13(19,20)21)23-3-1-22-2-4-23/h6,22H,1-5H2/t6-/m0/s1
InChIKeyFYLQZDCOWMRBBO-LURJTMIESA-N
MW348.24 g/mol
LogP3.28
Rot. Bonds3

About 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine

1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine (PubChem CID 171166857) has the molecular formula C13H12F8N2 and a molecular weight of 348.24 g/mol. Its IUPAC name is 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
PubChem CID171166857
Molecular FormulaC13H12F8N2
Molecular Weight348.24 g/mol
Exact Mass348.09
IUPAC Name1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
SMILESFc1c(F)c(F)c([C@H](CC(F)(F)F)N2CCNCC2)c(F)c1F
InChIInChI=1S/C13H12F8N2/c14-8-7(9(15)11(17)12(18)10(8)16)6(5-13(19,20)21)23-3-1-22-2-4-23/h6,22H,1-5H2/t6-/m0/s1
InChIKeyFYLQZDCOWMRBBO-LURJTMIESA-N
XLogP3.28
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine
CID 171172120
1-[(1R)-3,3,3-trifluoro-1-(2,3,5,6-tetrafluorophenyl)propyl]piperazine;hydrochloride
CID 171172311
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentamethylphenyl)propyl]piperazine;hydrochloride
CID 171167302
1-[(1R)-3,3,3-trifluoro-1-(2,3,6-trifluorophenyl)propyl]piperazine;dihydrochloride
CID 171303664
1-[(1S)-1-(3-bromo-2,6-difluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171164711
1-[(1S)-1-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171302888
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
1-[(1S)-1-(2-chloro-6-fluorophenyl)-3,3,3-trifluoropropyl]piperazine
CID 171163175
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161
1-[(1S)-2-cyclopropyl-1-(2,3,4,5,6-pentafluorophenyl)ethyl]piperazine
CID 171166805
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174773

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine?
The IUPAC name of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine (CID 171166857) is 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine.
What is the SMILES notation for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine?
The canonical SMILES for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine is Fc1c(F)c(F)c([C@H](CC(F)(F)F)N2CCNCC2)c(F)c1F.
What is the InChIKey of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine?
The InChIKey is FYLQZDCOWMRBBO-LURJTMIESA-N. The full InChI is InChI=1S/C13H12F8N2/c14-8-7(9(15)11(17)12(18)10(8)16)6(5-13(19,20)21)23-3-1-22-2-4-23/h6,22H,1-5H2/t6-/m0/s1.
What are the key properties of 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine?
1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine has a molecular weight of 348.24 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-3,3,3-trifluoro-1-(2,3,4,5,6-pentafluorophenyl)propyl]piperazine is sourced from PubChem (CID 171166857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).