1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride

C18H28ClFN2O — CID 171163200

IUPAC1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-9-8-15(22-2)14-17(16)19;/h3,8-9,14,18,20H,1,4-7,10-13H2,2H3;1H/t18-;/m0./s1
InChIKeyZGFVOCIAVIPKDO-FERBBOLQSA-N
MW342.89 g/mol
LogP3.95
Rot. Bonds8

About 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171163200) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171163200
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-9-8-15(22-2)14-17(16)19;/h3,8-9,14,18,20H,1,4-7,10-13H2,2H3;1H/t18-;/m0./s1
InChIKeyZGFVOCIAVIPKDO-FERBBOLQSA-N
XLogP3.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.89
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(4S)-4-(2-fluoro-4-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171174205
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine
CID 171173093
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170036
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)butyl]piperazine
CID 171168534
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170282
1-[(1R)-1-(2-fluoro-4-methoxyphenyl)-3-methylbutyl]piperazine;dihydrochloride
CID 171286637
1-[(1R)-1-(2-fluoro-5-methoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308046
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163238
1-[(1R)-1-(2-fluoro-4,5-dimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171295391
1-[(1S)-1-(2-bromo-5-methoxyphenyl)pent-4-enyl]piperazine
CID 171277514

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride (CID 171163200) is 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1ccc(OC)cc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is ZGFVOCIAVIPKDO-FERBBOLQSA-N. The full InChI is InChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-7-18(21-12-10-20-11-13-21)16-9-8-15(22-2)14-17(16)19;/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-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 342.89 g/mol, XLogP of 3.95, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171163200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).