1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine

C17H23F3N2 — CID 171170071

IUPAC1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
SMILESC=CCCCC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1
InChIInChI=1S/C17H23F3N2/c1-2-3-4-5-6-16(22-9-7-21-8-10-22)14-11-13(18)12-15(19)17(14)20/h2,11-12,16,21H,1,3-10H2/t16-/m1/s1
InChIKeySPXURJJGBAPHIN-MRXNPFEDSA-N
MW312.38 g/mol
LogP3.80
Rot. Bonds7

About 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine

1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine (PubChem CID 171170071) has the molecular formula C17H23F3N2 and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
PubChem CID171170071
Molecular FormulaC17H23F3N2
Molecular Weight312.38 g/mol
Exact Mass312.18
IUPAC Name1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
SMILESC=CCCCC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1
InChIInChI=1S/C17H23F3N2/c1-2-3-4-5-6-16(22-9-7-21-8-10-22)14-11-13(18)12-15(19)17(14)20/h2,11-12,16,21H,1,3-10H2/t16-/m1/s1
InChIKeySPXURJJGBAPHIN-MRXNPFEDSA-N
XLogP3.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 53.80
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-1-(2,3,5-trifluorophenyl)hexyl]piperazine
CID 171170057
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
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1R)-3-fluoro-1-(2,3,5-trifluorophenyl)propyl]piperazine;hydrochloride
CID 171170108
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1R)-4-methyl-1-(2,3,5-trifluorophenyl)pentyl]piperazine;dihydrochloride
CID 171310928
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine (CID 171170071) is 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine is C=CCCCC[C@H](c1cc(F)cc(F)c1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine?
The InChIKey is SPXURJJGBAPHIN-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H23F3N2/c1-2-3-4-5-6-16(22-9-7-21-8-10-22)14-11-13(18)12-15(19)17(14)20/h2,11-12,16,21H,1,3-10H2/t16-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine?
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine has a molecular weight of 312.38 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine is sourced from PubChem (CID 171170071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).