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

C13H17Cl2F3N2O2 — CID 171279276

IUPAC1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.2ClH/c14-8-10(18-6-4-17-5-7-18)9-2-1-3-11-12(9)20-13(15,16)19-11;;/h1-3,10,17H,4-8H2;2*1H/t10-;;/m0../s1
InChIKeyKIMABKPGVCZSKX-XRIOVQLTSA-N
MW361.19 g/mol
LogP2.77
Rot. Bonds3

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

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171279276) has the molecular formula C13H17Cl2F3N2O2 and a molecular weight of 361.19 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171279276
Molecular FormulaC13H17Cl2F3N2O2
Molecular Weight361.19 g/mol
Exact Mass360.06
IUPAC Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C13H15F3N2O2.2ClH/c14-8-10(18-6-4-17-5-7-18)9-2-1-3-11-12(9)20-13(15,16)19-11;;/h1-3,10,17H,4-8H2;2*1H/t10-;;/m0../s1
InChIKeyKIMABKPGVCZSKX-XRIOVQLTSA-N
XLogP2.77
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
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-[(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)-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-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride
CID 171279293
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pentyl]piperazine
CID 171165567
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
CID 171279294
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;dihydrochloride
CID 171279270
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)ethyl]piperazine;hydrochloride
CID 171170879
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
CID 171291894
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine
CID 171165631
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279283

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride (CID 171279276) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is KIMABKPGVCZSKX-XRIOVQLTSA-N. The full InChI is InChI=1S/C13H15F3N2O2.2ClH/c14-8-10(18-6-4-17-5-7-18)9-2-1-3-11-12(9)20-13(15,16)19-11;;/h1-3,10,17H,4-8H2;2*1H/t10-;;/m0../s1.
What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 361.19 g/mol, XLogP of 2.77, 3 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)-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).