1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride

C15H20Cl2F3N3O4 — CID 171302861

IUPAC1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](CCC(F)(F)F)N1CCNCC1)OCO2
InChIInChI=1S/C15H18F3N3O4.2ClH/c16-15(17,18)2-1-11(20-5-3-19-4-6-20)10-7-13-14(25-9-24-13)8-12(10)21(22)23;;/h7-8,11,19H,1-6,9H2;2*1H/t11-;;/m0../s1
InChIKeyJEIZXDGSIZXMHD-IDMXKUIJSA-N
MW434.24 g/mol
LogP3.46
Rot. Bonds5

About 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride

1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride (PubChem CID 171302861) has the molecular formula C15H20Cl2F3N3O4 and a molecular weight of 434.24 g/mol. Its IUPAC name is 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
PubChem CID171302861
Molecular FormulaC15H20Cl2F3N3O4
Molecular Weight434.24 g/mol
Exact Mass433.08
IUPAC Name1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](CCC(F)(F)F)N1CCNCC1)OCO2
InChIInChI=1S/C15H18F3N3O4.2ClH/c16-15(17,18)2-1-11(20-5-3-19-4-6-20)10-7-13-14(25-9-24-13)8-12(10)21(22)23;;/h7-8,11,19H,1-6,9H2;2*1H/t11-;;/m0../s1
InChIKeyJEIZXDGSIZXMHD-IDMXKUIJSA-N
XLogP3.46
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.24
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
CID 171279559
1-[(1R)-4,4,4-trifluoro-1-(4-fluoro-2-nitrophenyl)butyl]piperazine;dihydrochloride
CID 171303709
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1R)-2,2-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
1-[(1S)-4,4,4-trifluoro-1-(5-nitrofuran-2-yl)butyl]piperazine;dihydrochloride
CID 171302323
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride (CID 171302861) is 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc2c(cc1[C@H](CCC(F)(F)F)N1CCNCC1)OCO2.
What is the InChIKey of 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride?
The InChIKey is JEIZXDGSIZXMHD-IDMXKUIJSA-N. The full InChI is InChI=1S/C15H18F3N3O4.2ClH/c16-15(17,18)2-1-11(20-5-3-19-4-6-20)10-7-13-14(25-9-24-13)8-12(10)21(22)23;;/h7-8,11,19H,1-6,9H2;2*1H/t11-;;/m0../s1.
What are the key properties of 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride?
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride has a molecular weight of 434.24 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride is sourced from PubChem (CID 171302861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).