1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride

C17H26Cl2F2N2O2 — CID 171308434

IUPAC1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F2N2O2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)13-6-7-15-16(12-13)23-17(18,19)22-15;;/h6-7,12,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyXMWXXTDYLGTFNT-FMOMHUKBSA-N
MW399.31 g/mol
LogP4.38
Rot. Bonds6

About 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride (PubChem CID 171308434) has the molecular formula C17H26Cl2F2N2O2 and a molecular weight of 399.31 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
PubChem CID171308434
Molecular FormulaC17H26Cl2F2N2O2
Molecular Weight399.31 g/mol
Exact Mass398.13
IUPAC Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
SMILESCCCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24F2N2O2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)13-6-7-15-16(12-13)23-17(18,19)22-15;;/h6-7,12,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1
InChIKeyXMWXXTDYLGTFNT-FMOMHUKBSA-N
XLogP4.38
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.31
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
CID 171167683
(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174112
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303176
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
CID 171173110
1-[(1S)-1-(3,4-difluorophenyl)hexyl]piperazine
CID 171166603
1-[(1R)-1-(3-chloro-4-methylphenyl)hexyl]piperazine;dihydrochloride
CID 171307770
1-[(1S)-1-(3-fluoro-4-methylphenyl)hexyl]piperazine
CID 171164247
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
1-[(1S)-1-(3,4-dibromophenyl)hexyl]piperazine
CID 171309713
1-[(1S)-1-(3,5-difluorophenyl)hexyl]piperazine;hydrochloride
CID 171164403
1-[(1S)-1-[4-(trifluoromethyl)phenyl]hexyl]piperazine;dihydrochloride
CID 171308640

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride (CID 171308434) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride is CCCCC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride?
The InChIKey is XMWXXTDYLGTFNT-FMOMHUKBSA-N. The full InChI is InChI=1S/C17H24F2N2O2.2ClH/c1-2-3-4-5-14(21-10-8-20-9-11-21)13-6-7-15-16(12-13)23-17(18,19)22-15;;/h6-7,12,14,20H,2-5,8-11H2,1H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride has a molecular weight of 399.31 g/mol, XLogP of 4.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride is sourced from PubChem (CID 171308434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).