1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride

C13H18Cl2F2N2O2 — CID 171279270

IUPAC1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16F2N2O2.2ClH/c1-9(17-7-5-16-6-8-17)10-3-2-4-11-12(10)19-13(14,15)18-11;;/h2-4,9,16H,5-8H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyICGGWKPFWYAOFI-WWPIYYJJSA-N
MW343.20 g/mol
LogP2.82
Rot. Bonds2

About 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride (PubChem CID 171279270) has the molecular formula C13H18Cl2F2N2O2 and a molecular weight of 343.20 g/mol. Its IUPAC name is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
PubChem CID171279270
Molecular FormulaC13H18Cl2F2N2O2
Molecular Weight343.20 g/mol
Exact Mass342.07
IUPAC Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
SMILESC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C13H16F2N2O2.2ClH/c1-9(17-7-5-16-6-8-17)10-3-2-4-11-12(10)19-13(14,15)18-11;;/h2-4,9,16H,5-8H2,1H3;2*1H/t9-;;/m0../s1
InChIKeyICGGWKPFWYAOFI-WWPIYYJJSA-N
XLogP2.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.20
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
CID 171170879
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171279271
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310258
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutyl]piperazine
CID 171170924
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbutyl]piperazine
CID 171165561
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279283
(3S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180081
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pentyl]piperazine
CID 171165567
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride (CID 171279270) is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride is C[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride?
The InChIKey is ICGGWKPFWYAOFI-WWPIYYJJSA-N. The full InChI is InChI=1S/C13H16F2N2O2.2ClH/c1-9(17-7-5-16-6-8-17)10-3-2-4-11-12(10)19-13(14,15)18-11;;/h2-4,9,16H,5-8H2,1H3;2*1H/t9-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride has a molecular weight of 343.20 g/mol, XLogP of 2.82, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).