1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

C13H16BrCl2F3N2O2 — CID 171294894

IUPAC1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C13H14BrF3N2O2.2ClH/c14-9-6-11-10(20-7-21-11)5-8(9)12(13(15,16)17)19-3-1-18-2-4-19;;/h5-6,12,18H,1-4,7H2;2*1H/t12-;;/m0../s1
InChIKeyLQBLEDYCAAMHQA-LTCKWSDVSA-N
MW440.09 g/mol
LogP3.53
Rot. Bonds2

About 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride

1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (PubChem CID 171294894) has the molecular formula C13H16BrCl2F3N2O2 and a molecular weight of 440.09 g/mol. Its IUPAC name is 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
PubChem CID171294894
Molecular FormulaC13H16BrCl2F3N2O2
Molecular Weight440.09 g/mol
Exact Mass437.97
IUPAC Name1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC(F)(F)[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1
InChIInChI=1S/C13H14BrF3N2O2.2ClH/c14-9-6-11-10(20-7-21-11)5-8(9)12(13(15,16)17)19-3-1-18-2-4-19;;/h5-6,12,18H,1-4,7H2;2*1H/t12-;;/m0../s1
InChIKeyLQBLEDYCAAMHQA-LTCKWSDVSA-N
XLogP3.53
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.09
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride with MolForge

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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)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 171294888
1-[(1R)-1-(1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;hydrochloride
CID 171181589
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-3-fluoropropyl]piperazine;hydrochloride
CID 171167246
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171285064
2,4-dibromo-6-[(1R)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenol;hydrochloride
CID 171178252
1-[(1S)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171174920
1-[(1R)-1-(2-bromophenyl)-2,2,2-trifluoroethyl]piperazine
CID 171178275
(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethanamine;hydrochloride
CID 171250775

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride (CID 171294894) is 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC(F)(F)[C@H](c1cc2c(cc1Br)OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
The InChIKey is LQBLEDYCAAMHQA-LTCKWSDVSA-N. The full InChI is InChI=1S/C13H14BrF3N2O2.2ClH/c14-9-6-11-10(20-7-21-11)5-8(9)12(13(15,16)17)19-3-1-18-2-4-19;;/h5-6,12,18H,1-4,7H2;2*1H/t12-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride has a molecular weight of 440.09 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).