1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine

C18H26F2N2O — CID 171173093

IUPAC1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine
SMILESC=CCCCC[C@H](c1c(F)cc(OC)cc1F)N1CCNCC1
InChIInChI=1S/C18H26F2N2O/c1-3-4-5-6-7-17(22-10-8-21-9-11-22)18-15(19)12-14(23-2)13-16(18)20/h3,12-13,17,21H,1,4-11H2,2H3/t17-/m1/s1
InChIKeyJDUXQLAGVUVKOG-QGZVFWFLSA-N
MW324.42 g/mol
LogP3.67
Rot. Bonds8

About 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine

1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine (PubChem CID 171173093) has the molecular formula C18H26F2N2O and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine.

Molecular Properties

Compound Name1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine
PubChem CID171173093
Molecular FormulaC18H26F2N2O
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine
SMILESC=CCCCC[C@H](c1c(F)cc(OC)cc1F)N1CCNCC1
InChIInChI=1S/C18H26F2N2O/c1-3-4-5-6-7-17(22-10-8-21-9-11-22)18-15(19)12-14(23-2)13-16(18)20/h3,12-13,17,21H,1,4-11H2,2H3/t17-/m1/s1
InChIKeyJDUXQLAGVUVKOG-QGZVFWFLSA-N
XLogP3.67
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.67
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-[(1S)-1-(2-fluoro-4-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171163200
1-[(1S)-1-(2,6-difluoro-4-methoxyphenyl)hexyl]piperazine;hydrochloride
CID 171167769
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hexyl]piperazine;hydrochloride
CID 171173084
1-[(1S)-1-(2,3,4,5,6-pentafluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171166846
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)-3,3-difluoropropyl]piperazine
CID 171178051
1-[(1R)-1-(4-fluoro-2-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170036
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171170282
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-1-(2-chloro-6-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171171872
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
1-[(1R)-1-(2,3,5-trifluorophenyl)hept-6-enyl]piperazine
CID 171170071
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-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine?
The IUPAC name of 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine (CID 171173093) is 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine.
What is the SMILES notation for 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine?
The canonical SMILES for 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine is C=CCCCC[C@H](c1c(F)cc(OC)cc1F)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine?
The InChIKey is JDUXQLAGVUVKOG-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H26F2N2O/c1-3-4-5-6-7-17(22-10-8-21-9-11-22)18-15(19)12-14(23-2)13-16(18)20/h3,12-13,17,21H,1,4-11H2,2H3/t17-/m1/s1.
What are the key properties of 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine?
1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine has a molecular weight of 324.42 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,6-difluoro-4-methoxyphenyl)hept-6-enyl]piperazine is sourced from PubChem (CID 171173093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).