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

C16H22Cl2F2N2O2 — CID 171279293

IUPAC1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20F2N2O2.2ClH/c1-2-3-6-13(20-10-8-19-9-11-20)12-5-4-7-14-15(12)22-16(17,18)21-14;;/h2,4-5,7,13,19H,1,3,6,8-11H2;2*1H/t13-;;/m0../s1
InChIKeyWOZGERPXXJTYSO-GXKRWWSZSA-N
MW383.27 g/mol
LogP3.76
Rot. Bonds5

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

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171279293) has the molecular formula C16H22Cl2F2N2O2 and a molecular weight of 383.27 g/mol. Its IUPAC name is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride
PubChem CID171279293
Molecular FormulaC16H22Cl2F2N2O2
Molecular Weight383.27 g/mol
Exact Mass382.10
IUPAC Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H20F2N2O2.2ClH/c1-2-3-6-13(20-10-8-19-9-11-20)12-5-4-7-14-15(12)22-16(17,18)21-14;;/h2,4-5,7,13,19H,1,3,6,8-11H2;2*1H/t13-;;/m0../s1
InChIKeyWOZGERPXXJTYSO-GXKRWWSZSA-N
XLogP3.76
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.27
LogP ≤ 53.76
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-[(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-[(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)pentyl]piperazine
CID 171165567
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)-3-methylbutyl]piperazine
CID 171165561
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-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-[(1S)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171276987
1-[(1R)-1-(2,3-difluorophenyl)pent-4-enyl]piperazine
CID 171289612

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride (CID 171279293) is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride is C=CCC[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)pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is WOZGERPXXJTYSO-GXKRWWSZSA-N. The full InChI is InChI=1S/C16H20F2N2O2.2ClH/c1-2-3-6-13(20-10-8-19-9-11-20)12-5-4-7-14-15(12)22-16(17,18)21-14;;/h2,4-5,7,13,19H,1,3,6,8-11H2;2*1H/t13-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 383.27 g/mol, XLogP of 3.76, 5 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)pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171279293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).