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

C18H27Cl2FN2 — CID 171171872

IUPAC1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C18H26ClFN2.ClH/c1-3-4-5-6-7-16(22-12-10-21-11-13-22)17-15(20)9-8-14(2)18(17)19;/h3,8-9,16,21H,1,4-7,10-13H2,2H3;1H/t16-;/m1./s1
InChIKeyODBSNHVLBVSUSV-PKLMIRHRSA-N
MW361.33 g/mol
LogP4.90
Rot. Bonds7

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

1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride (PubChem CID 171171872) has the molecular formula C18H27Cl2FN2 and a molecular weight of 361.33 g/mol. Its IUPAC name is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
PubChem CID171171872
Molecular FormulaC18H27Cl2FN2
Molecular Weight361.33 g/mol
Exact Mass360.15
IUPAC Name1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
SMILESC=CCCCC[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl
InChIInChI=1S/C18H26ClFN2.ClH/c1-3-4-5-6-7-16(22-12-10-21-11-13-22)17-15(20)9-8-14(2)18(17)19;/h3,8-9,16,21H,1,4-7,10-13H2,2H3;1H/t16-;/m1./s1
InChIKeyODBSNHVLBVSUSV-PKLMIRHRSA-N
XLogP4.90
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.33
LogP ≤ 54.90
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-(2-chloro-6-fluoro-3-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171166503
1-[(1S)-1-(2-chloro-6-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163168
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1R)-1-(2,6-difluoro-3-methylphenyl)pent-4-enyl]piperazine
CID 171293030
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-4,4,4-trifluorobutyl]piperazine
CID 171166434
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)propyl]piperazine;hydrochloride
CID 171166493
1-[(1R)-1-(2,3-dichloro-6-fluorophenyl)pent-4-enyl]piperazine
CID 171296385
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-2-cyclopropylethyl]piperazine;dihydrochloride
CID 171280216
1-[(1R)-1-(2-chloro-3,6-difluorophenyl)hexyl]piperazine;dihydrochloride
CID 171308034
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1S)-1-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171280221
1-[(1R)-1-(2,3,4-trifluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170272

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride (CID 171171872) is 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride is C=CCCCC[C@H](c1c(F)ccc(C)c1Cl)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
The InChIKey is ODBSNHVLBVSUSV-PKLMIRHRSA-N. The full InChI is InChI=1S/C18H26ClFN2.ClH/c1-3-4-5-6-7-16(22-12-10-21-11-13-22)17-15(20)9-8-14(2)18(17)19;/h3,8-9,16,21H,1,4-7,10-13H2,2H3;1H/t16-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride has a molecular weight of 361.33 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171171872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).