1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride

C17H25BrClFN2 — CID 171163238

IUPAC1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C17H24BrFN2.ClH/c1-2-3-4-5-6-17(21-11-9-20-10-12-21)15-13-14(18)7-8-16(15)19;/h2,7-8,13,17,20H,1,3-6,9-12H2;1H/t17-;/m0./s1
InChIKeyIGZZKBBFTQTTBU-LMOVPXPDSA-N
MW391.76 g/mol
LogP4.70
Rot. Bonds7

About 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride

1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171163238) has the molecular formula C17H25BrClFN2 and a molecular weight of 391.76 g/mol. Its IUPAC name is 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171163238
Molecular FormulaC17H25BrClFN2
Molecular Weight391.76 g/mol
Exact Mass390.09
IUPAC Name1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl
InChIInChI=1S/C17H24BrFN2.ClH/c1-2-3-4-5-6-17(21-11-9-20-10-12-21)15-13-14(18)7-8-16(15)19;/h2,7-8,13,17,20H,1,3-6,9-12H2;1H/t17-;/m0./s1
InChIKeyIGZZKBBFTQTTBU-LMOVPXPDSA-N
XLogP4.70
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.76
LogP ≤ 54.70
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

1-[(1S)-1-(5-bromo-2-fluorophenyl)but-3-enyl]piperazine;hydrochloride
CID 171163292
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272
1-[(1S)-1-(5-bromo-2-fluorophenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171302451
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
1-[(1R)-1-(2,5-dibromophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171296249
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
2-fluoro-6-[(1S)-1-piperazin-1-ylhept-6-enyl]phenol
CID 171162781
1-[(1R)-1-(2-fluoro-5-iodophenyl)but-3-enyl]piperazine;dihydrochloride
CID 171296691

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride (CID 171163238) is 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@@H](c1cc(Br)ccc1F)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is IGZZKBBFTQTTBU-LMOVPXPDSA-N. The full InChI is InChI=1S/C17H24BrFN2.ClH/c1-2-3-4-5-6-17(21-11-9-20-10-12-21)15-13-14(18)7-8-16(15)19;/h2,7-8,13,17,20H,1,3-6,9-12H2;1H/t17-;/m0./s1.
What are the key properties of 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 391.76 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-bromo-2-fluorophenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171163238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).