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

C14H18Cl2F2N2O2 — CID 171291894

IUPAC1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16F2N2O2.2ClH/c1-2-11(18-8-6-17-7-9-18)10-4-3-5-12-13(10)20-14(15,16)19-12;;/h2-5,11,17H,1,6-9H2;2*1H/t11-;;/m1../s1
InChIKeyJERUPVCMXYAFAV-NVJADKKVSA-N
MW355.21 g/mol
LogP2.98
Rot. Bonds3

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

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride (PubChem CID 171291894) has the molecular formula C14H18Cl2F2N2O2 and a molecular weight of 355.21 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
PubChem CID171291894
Molecular FormulaC14H18Cl2F2N2O2
Molecular Weight355.21 g/mol
Exact Mass354.07
IUPAC Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride
SMILESC=C[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H16F2N2O2.2ClH/c1-2-11(18-8-6-17-7-9-18)10-4-3-5-12-13(10)20-14(15,16)19-12;;/h2-5,11,17H,1,6-9H2;2*1H/t11-;;/m1../s1
InChIKeyJERUPVCMXYAFAV-NVJADKKVSA-N
XLogP2.98
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.21
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[(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)propyl]piperazine;dihydrochloride
CID 171279271
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)-2,2-dimethylpropyl]piperazine
CID 171165631
1-[(R)-(2,2-difluoro-1,3-benzodioxol-4-yl)-thiophen-2-ylmethyl]piperazine;dihydrochloride
CID 171279283
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-4-methylpentyl]piperazine;dihydrochloride
CID 171310258
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088
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)-3-methylbut-3-enyl]piperazine
CID 171279294

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride (CID 171291894) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride is C=C[C@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride?
The InChIKey is JERUPVCMXYAFAV-NVJADKKVSA-N. The full InChI is InChI=1S/C14H16F2N2O2.2ClH/c1-2-11(18-8-6-17-7-9-18)10-4-3-5-12-13(10)20-14(15,16)19-12;;/h2-5,11,17H,1,6-9H2;2*1H/t11-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)prop-2-enyl]piperazine;dihydrochloride has a molecular weight of 355.21 g/mol, XLogP of 2.98, 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)prop-2-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171291894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).