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

C13H17ClF2N2O2 — CID 171170879

IUPAC1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl
InChIInChI=1S/C13H16F2N2O2.ClH/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;1H/t9-;/m1./s1
InChIKeyWFGXQZCJXKTSGQ-SBSPUUFOSA-N
MW306.74 g/mol
LogP2.40
Rot. Bonds2

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

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride (PubChem CID 171170879) has the molecular formula C13H17ClF2N2O2 and a molecular weight of 306.74 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
PubChem CID171170879
Molecular FormulaC13H17ClF2N2O2
Molecular Weight306.74 g/mol
Exact Mass306.09
IUPAC Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
SMILESC[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl
InChIInChI=1S/C13H16F2N2O2.ClH/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;1H/t9-;/m1./s1
InChIKeyWFGXQZCJXKTSGQ-SBSPUUFOSA-N
XLogP2.40
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.74
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
CID 171279270
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-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride (CID 171170879) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride is C[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride?
The InChIKey is WFGXQZCJXKTSGQ-SBSPUUFOSA-N. The full InChI is InChI=1S/C13H16F2N2O2.ClH/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;1H/t9-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride?
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride has a molecular weight of 306.74 g/mol, XLogP of 2.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride is sourced from PubChem (CID 171170879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).