1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride

C18H28ClFN2O — CID 171170282

IUPAC1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1cccc(OC)c1F)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-9-16(21-13-11-20-12-14-21)15-8-7-10-17(22-2)18(15)19;/h3,7-8,10,16,20H,1,4-6,9,11-14H2,2H3;1H/t16-;/m1./s1
InChIKeyKGSMDKPIKWKROB-PKLMIRHRSA-N
MW342.89 g/mol
LogP3.95
Rot. Bonds8

About 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171170282) has the molecular formula C18H28ClFN2O and a molecular weight of 342.89 g/mol. Its IUPAC name is 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171170282
Molecular FormulaC18H28ClFN2O
Molecular Weight342.89 g/mol
Exact Mass342.19
IUPAC Name1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1cccc(OC)c1F)N1CCNCC1.Cl
InChIInChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-9-16(21-13-11-20-12-14-21)15-8-7-10-17(22-2)18(15)19;/h3,7-8,10,16,20H,1,4-6,9,11-14H2,2H3;1H/t16-;/m1./s1
InChIKeyKGSMDKPIKWKROB-PKLMIRHRSA-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

1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170036
(4R)-4-(2-fluoro-3-methoxyphenyl)-4-piperazin-1-ylbutan-1-ol
CID 171173679
1-[(1R)-3-fluoro-1-(2-fluoro-3-methoxyphenyl)propyl]piperazine
CID 171170313
1-[(1S)-1-(2-fluoro-3-methoxyphenyl)butyl]piperazine
CID 171164843
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1R)-2-fluoro-1-(2-fluoro-3-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182531
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1S)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277762
1-[(1R)-1-(5-fluoro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290387
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)propyl]piperazine
CID 171170213
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride (CID 171170282) is 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@H](c1cccc(OC)c1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is KGSMDKPIKWKROB-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H27FN2O.ClH/c1-3-4-5-6-9-16(21-13-11-20-12-14-21)15-8-7-10-17(22-2)18(15)19;/h3,7-8,10,16,20H,1,4-6,9,11-14H2,2H3;1H/t16-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2-fluoro-3-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-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171170282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).