1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine

C18H26F2N2O — CID 171165023

IUPAC1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
SMILESC=CCCCC[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H26F2N2O/c1-2-3-4-5-6-17(22-13-11-21-12-14-22)15-7-9-16(10-8-15)23-18(19)20/h2,7-10,17-18,21H,1,3-6,11-14H2/t17-/m0/s1
InChIKeyYBWGXEHSHYFLIW-KRWDZBQOSA-N
MW324.42 g/mol
LogP3.98
Rot. Bonds9

About 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine

1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine (PubChem CID 171165023) has the molecular formula C18H26F2N2O and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
PubChem CID171165023
Molecular FormulaC18H26F2N2O
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Name1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
SMILESC=CCCCC[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1
InChIInChI=1S/C18H26F2N2O/c1-2-3-4-5-6-17(22-13-11-21-12-14-22)15-7-9-16(10-8-15)23-18(19)20/h2,7-10,17-18,21H,1,3-6,11-14H2/t17-/m0/s1
InChIKeyYBWGXEHSHYFLIW-KRWDZBQOSA-N
XLogP3.98
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 53.98
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-(4-fluorophenyl)hept-6-enyl]piperazine
CID 171168284
1-[(1S)-1-[4-(difluoromethoxy)phenyl]pentyl]piperazine
CID 171165002
1-[(1S)-1-(3,5-difluorophenyl)hept-6-enyl]piperazine
CID 171164418
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171172096
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]hept-6-enyl]piperazine
CID 171169252
1-[(1R)-1-[3-(trifluoromethoxy)phenyl]hept-6-enyl]piperazine;hydrochloride
CID 171172097
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171291836
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171279214
1-[(1R)-1-(3-chloro-5-fluorophenyl)hept-6-enyl]piperazine;hydrochloride
CID 171169861
1-[(1S)-1-(4-fluoro-3-methylphenyl)hept-6-enyl]piperazine;hydrochloride
CID 171164195
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
trimethyl-[4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenoxy]silane
CID 171291672

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine (CID 171165023) is 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine is C=CCCCC[C@@H](c1ccc(OC(F)F)cc1)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine?
The InChIKey is YBWGXEHSHYFLIW-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H26F2N2O/c1-2-3-4-5-6-17(22-13-11-21-12-14-22)15-7-9-16(10-8-15)23-18(19)20/h2,7-10,17-18,21H,1,3-6,11-14H2/t17-/m0/s1.
What are the key properties of 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine?
1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine has a molecular weight of 324.42 g/mol, XLogP of 3.98, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine is sourced from PubChem (CID 171165023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).