1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C13H17Cl2F3N2O2 — CID 171282209

IUPAC1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.2ClH/c14-13(15,16)12(18-6-4-17-5-7-18)9-2-1-3-10-11(9)20-8-19-10;;/h1-3,12,17H,4-8H2;2*1H/t12-;;/m1../s1
InChIKeyZFICBDHBJWXIHE-CURYUGHLSA-N
MW361.19 g/mol
LogP2.77
Rot. Bonds2

About 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171282209) has the molecular formula C13H17Cl2F3N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171282209
Molecular FormulaC13H17Cl2F3N2O2
Molecular Weight361.19 g/mol
Exact Mass360.06
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.2ClH/c14-13(15,16)12(18-6-4-17-5-7-18)9-2-1-3-10-11(9)20-8-19-10;;/h1-3,12,17H,4-8H2;2*1H/t12-;;/m1../s1
InChIKeyZFICBDHBJWXIHE-CURYUGHLSA-N
XLogP2.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.19
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
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
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894
1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171294844
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171282209) is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@@H](c1cccc2c1OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is ZFICBDHBJWXIHE-CURYUGHLSA-N. The full InChI is InChI=1S/C13H15F3N2O2.2ClH/c14-13(15,16)12(18-6-4-17-5-7-18)9-2-1-3-10-11(9)20-8-19-10;;/h1-3,12,17H,4-8H2;2*1H/t12-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 361.19 g/mol, XLogP of 2.77, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).