1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride

C18H28ClFN2 — CID 171164195

IUPAC1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-8-9-17(19)15(2)14-16;/h3,8-9,14,18,20H,1,4-7,10-13H2,2H3;1H/t18-;/m0./s1
InChIKeyNLDSJDBKTXVBMF-FERBBOLQSA-N
MW326.89 g/mol
LogP4.25
Rot. Bonds7

About 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171164195) has the molecular formula C18H28ClFN2 and a molecular weight of 326.89 g/mol. Its IUPAC name is 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171164195
Molecular FormulaC18H28ClFN2
Molecular Weight326.89 g/mol
Exact Mass326.19
IUPAC Name1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-8-9-17(19)15(2)14-16;/h3,8-9,14,18,20H,1,4-7,10-13H2,2H3;1H/t18-;/m0./s1
InChIKeyNLDSJDBKTXVBMF-FERBBOLQSA-N
XLogP4.25
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.89
LogP ≤ 54.25
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'}

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Related Compounds

2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
1-[(1R)-1-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
(4R)-4-(4-fluoro-3-methylphenyl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171173568
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-3-fluoro-1-(4-fluoro-3-methylphenyl)propyl]piperazine
CID 171169540
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
1-[(1R)-1-(4-fluoro-3-methylphenyl)-4-methylpentyl]piperazine
CID 171310881
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride (CID 171164195) is 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1ccc(F)c(C)c1)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is NLDSJDBKTXVBMF-FERBBOLQSA-N. The full InChI is InChI=1S/C18H27FN2.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-8-9-17(19)15(2)14-16;/h3,8-9,14,18,20H,1,4-7,10-13H2,2H3;1H/t18-;/m0./s1.
What are the key properties of 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 326.89 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171164195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).