1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride

C17H22ClF5N2 — CID 171166846

IUPAC1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C17H21F5N2.ClH/c1-2-3-4-5-6-11(24-9-7-23-8-10-24)12-13(18)15(20)17(22)16(21)14(12)19;/h2,11,23H,1,3-10H2;1H/t11-;/m0./s1
InChIKeyLYVAWUPPOPMNKK-MERQFXBCSA-N
MW384.82 g/mol
LogP4.50
Rot. Bonds7

About 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171166846) has the molecular formula C17H22ClF5N2 and a molecular weight of 384.82 g/mol. Its IUPAC name is 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171166846
Molecular FormulaC17H22ClF5N2
Molecular Weight384.82 g/mol
Exact Mass384.14
IUPAC Name1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl
InChIInChI=1S/C17H21F5N2.ClH/c1-2-3-4-5-6-11(24-9-7-23-8-10-24)12-13(18)15(20)17(22)16(21)14(12)19;/h2,11,23H,1,3-10H2;1H/t11-;/m0./s1
InChIKeyLYVAWUPPOPMNKK-MERQFXBCSA-N
XLogP4.50
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.50
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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)pentyl]piperazine;hydrochloride
CID 171172183
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine
CID 171173093
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171166800
1-[(1R)-1-(2,3,4,5,6-pentafluorophenyl)butyl]piperazine;hydrochloride
CID 171172161
(3S)-3-(2,3,4,5,6-pentafluorophenyl)-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171174773
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride (CID 171166846) is 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1c(F)c(F)c(F)c(F)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is LYVAWUPPOPMNKK-MERQFXBCSA-N. The full InChI is InChI=1S/C17H21F5N2.ClH/c1-2-3-4-5-6-11(24-9-7-23-8-10-24)12-13(18)15(20)17(22)16(21)14(12)19;/h2,11,23H,1,3-10H2;1H/t11-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 384.82 g/mol, XLogP of 4.50, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171166846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).