1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride

C13H16Cl2F3N3O4 — CID 171279559

IUPAC1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@@H](N1CCNCC1)C(F)(F)F)OCO2
InChIInChI=1S/C13H14F3N3O4.2ClH/c14-13(15,16)12(18-3-1-17-2-4-18)8-5-10-11(23-7-22-10)6-9(8)19(20)21;;/h5-6,12,17H,1-4,7H2;2*1H/t12-;;/m1../s1
InChIKeyGHOVNDLXHCZJRF-CURYUGHLSA-N
MW406.19 g/mol
LogP2.68
Rot. Bonds3

About 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride

1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride (PubChem CID 171279559) has the molecular formula C13H16Cl2F3N3O4 and a molecular weight of 406.19 g/mol. Its IUPAC name is 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
PubChem CID171279559
Molecular FormulaC13H16Cl2F3N3O4
Molecular Weight406.19 g/mol
Exact Mass405.05
IUPAC Name1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride
SMILESCl.Cl.O=[N+]([O-])c1cc2c(cc1[C@@H](N1CCNCC1)C(F)(F)F)OCO2
InChIInChI=1S/C13H14F3N3O4.2ClH/c14-13(15,16)12(18-3-1-17-2-4-18)8-5-10-11(23-7-22-10)6-9(8)19(20)21;;/h5-6,12,17H,1-4,7H2;2*1H/t12-;;/m1../s1
InChIKeyGHOVNDLXHCZJRF-CURYUGHLSA-N
XLogP2.68
TPSA76.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.19
LogP ≤ 52.68
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-dimethyl-1-(6-nitro-1,3-benzodioxol-5-yl)propyl]piperazine;dihydrochloride
CID 171292209
1-[(1S)-4,4,4-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)butyl]piperazine;dihydrochloride
CID 171302861
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(1S)-2,2,2-trifluoro-1-(5-fluoro-2-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171290765
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
(3S)-3-(6-nitro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171306178
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
2-nitro-4-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;dihydrochloride
CID 171273883
(1R)-3,3,3-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)propan-1-amine
CID 171208481
1-[(1S)-2,2,2-trifluoro-1-(4-methoxy-3-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171288626

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride (CID 171279559) is 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride is Cl.Cl.O=[N+]([O-])c1cc2c(cc1[C@@H](N1CCNCC1)C(F)(F)F)OCO2.
What is the InChIKey of 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride?
The InChIKey is GHOVNDLXHCZJRF-CURYUGHLSA-N. The full InChI is InChI=1S/C13H14F3N3O4.2ClH/c14-13(15,16)12(18-3-1-17-2-4-18)8-5-10-11(23-7-22-10)6-9(8)19(20)21;;/h5-6,12,17H,1-4,7H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride?
1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride has a molecular weight of 406.19 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-2,2,2-trifluoro-1-(6-nitro-1,3-benzodioxol-5-yl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).