1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride

C17H25Cl2FN2 — CID 171163168

IUPAC1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C17H24ClFN2.ClH/c1-2-3-4-5-9-16(21-12-10-20-11-13-21)17-14(18)7-6-8-15(17)19;/h2,6-8,16,20H,1,3-5,9-13H2;1H/t16-;/m0./s1
InChIKeyZCNJGTCKNIMMRR-NTISSMGPSA-N
MW347.31 g/mol
LogP4.59
Rot. Bonds7

About 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171163168) has the molecular formula C17H25Cl2FN2 and a molecular weight of 347.31 g/mol. Its IUPAC name is 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171163168
Molecular FormulaC17H25Cl2FN2
Molecular Weight347.31 g/mol
Exact Mass346.14
IUPAC Name1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl
InChIInChI=1S/C17H24ClFN2.ClH/c1-2-3-4-5-9-16(21-12-10-20-11-13-21)17-14(18)7-6-8-15(17)19;/h2,6-8,16,20H,1,3-5,9-13H2;1H/t16-;/m0./s1
InChIKeyZCNJGTCKNIMMRR-NTISSMGPSA-N
XLogP4.59
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.31
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S)-1-(2-chloro-6-fluorophenyl)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-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1S)-1-(2-chloro-6-fluorophenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171274071
1-[(1R)-1-(2,6-difluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171169529
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
1-[(1R)-1-[2-chloro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171171571

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride (CID 171163168) is 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1c(F)cccc1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is ZCNJGTCKNIMMRR-NTISSMGPSA-N. The full InChI is InChI=1S/C17H24ClFN2.ClH/c1-2-3-4-5-9-16(21-12-10-20-11-13-21)17-14(18)7-6-8-15(17)19;/h2,6-8,16,20H,1,3-5,9-13H2;1H/t16-;/m0./s1.
What are the key properties of 1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 347.31 g/mol, XLogP of 4.59, 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-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171163168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).