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

C13H19Cl2FN2O2 — CID 171294832

IUPAC1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C13H17FN2O2.2ClH/c14-8-11(16-6-4-15-5-7-16)10-2-1-3-12-13(10)18-9-17-12;;/h1-3,11,15H,4-9H2;2*1H/t11-;;/m1../s1
InChIKeyDVPRSXDOGRXCQY-NVJADKKVSA-N
MW325.21 g/mol
LogP2.17
Rot. Bonds3

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

1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride (PubChem CID 171294832) has the molecular formula C13H19Cl2FN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
PubChem CID171294832
Molecular FormulaC13H19Cl2FN2O2
Molecular Weight325.21 g/mol
Exact Mass324.08
IUPAC Name1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
SMILESCl.Cl.FC[C@H](c1cccc2c1OCO2)N1CCNCC1
InChIInChI=1S/C13H17FN2O2.2ClH/c14-8-11(16-6-4-15-5-7-16)10-2-1-3-12-13(10)18-9-17-12;;/h1-3,11,15H,4-9H2;2*1H/t11-;;/m1../s1
InChIKeyDVPRSXDOGRXCQY-NVJADKKVSA-N
XLogP2.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294860
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
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-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-1,3-benzodioxol-4-yl(thiophen-2-yl)methyl]piperazine;dihydrochloride
CID 171294844
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride (CID 171294832) is 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride is Cl.Cl.FC[C@H](c1cccc2c1OCO2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
The InChIKey is DVPRSXDOGRXCQY-NVJADKKVSA-N. The full InChI is InChI=1S/C13H17FN2O2.2ClH/c14-8-11(16-6-4-15-5-7-16)10-2-1-3-12-13(10)18-9-17-12;;/h1-3,11,15H,4-9H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride?
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride has a molecular weight of 325.21 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).