1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride

C15H19ClF2N2O2 — CID 171173110

IUPAC1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl
InChIInChI=1S/C15H18F2N2O2.ClH/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13;/h2,4-5,10,12,18H,1,3,6-9H2;1H/t12-;/m1./s1
InChIKeyDSTIMPAIUWVCCT-UTONKHPSSA-N
MW332.78 g/mol
LogP2.95
Rot. Bonds4

About 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride

1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride (PubChem CID 171173110) has the molecular formula C15H19ClF2N2O2 and a molecular weight of 332.78 g/mol. Its IUPAC name is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
PubChem CID171173110
Molecular FormulaC15H19ClF2N2O2
Molecular Weight332.78 g/mol
Exact Mass332.11
IUPAC Name1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride
SMILESC=CC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl
InChIInChI=1S/C15H18F2N2O2.ClH/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13;/h2,4-5,10,12,18H,1,3,6-9H2;1H/t12-;/m1./s1
InChIKeyDSTIMPAIUWVCCT-UTONKHPSSA-N
XLogP2.95
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.78
LogP ≤ 52.95
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-5-yl)propyl]piperazine;hydrochloride
CID 171173098
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303176
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)butyl]piperazine
CID 171167683
(4R)-4-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-piperazin-1-ylbutan-1-ol;hydrochloride
CID 171174112
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)hexyl]piperazine;dihydrochloride
CID 171308434
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)-2,2-difluoroethyl]piperazine
CID 171283837
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1R)-1-(3-bromo-4-fluorophenyl)but-3-enyl]piperazine
CID 171168658
1-[(S)-cyclopentyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171167716
1-[(1R)-1-[4-fluoro-3-(trifluoromethyl)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171169186
1-[(R)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]piperazine;hydrochloride
CID 171178024

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride?
The IUPAC name of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride (CID 171173110) is 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride.
What is the SMILES notation for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride?
The canonical SMILES for 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride is C=CC[C@H](c1ccc2c(c1)OC(F)(F)O2)N1CCNCC1.Cl.
What is the InChIKey of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride?
The InChIKey is DSTIMPAIUWVCCT-UTONKHPSSA-N. The full InChI is InChI=1S/C15H18F2N2O2.ClH/c1-2-3-12(19-8-6-18-7-9-19)11-4-5-13-14(10-11)21-15(16,17)20-13;/h2,4-5,10,12,18H,1,3,6-9H2;1H/t12-;/m1./s1.
What are the key properties of 1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride?
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)but-3-enyl]piperazine;hydrochloride has a molecular weight of 332.78 g/mol, XLogP of 2.95, 4 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-5-yl)but-3-enyl]piperazine;hydrochloride is sourced from PubChem (CID 171173110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).