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

C16H20F2N2O2 — CID 171279294

IUPAC1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C16H20F2N2O2/c1-11(2)10-13(20-8-6-19-7-9-20)12-4-3-5-14-15(12)22-16(17,18)21-14/h3-5,13,19H,1,6-10H2,2H3/t13-/m0/s1
InChIKeyVGVMTHYCQRJVCJ-ZDUSSCGKSA-N
MW310.34 g/mol
LogP2.92
Rot. Bonds4

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

1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine (PubChem CID 171279294) has the molecular formula C16H20F2N2O2 and a molecular weight of 310.34 g/mol. Its IUPAC name is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine.

Molecular Properties

Compound Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
PubChem CID171279294
Molecular FormulaC16H20F2N2O2
Molecular Weight310.34 g/mol
Exact Mass310.15
IUPAC Name1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
SMILESC=C(C)C[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1
InChIInChI=1S/C16H20F2N2O2/c1-11(2)10-13(20-8-6-19-7-9-20)12-4-3-5-14-15(12)22-16(17,18)21-14/h3-5,13,19H,1,6-10H2,2H3/t13-/m0/s1
InChIKeyVGVMTHYCQRJVCJ-ZDUSSCGKSA-N
XLogP2.92
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.34
LogP ≤ 52.92
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)propyl]piperazine;dihydrochloride
CID 171279271
1-[(1R)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171279276
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)-4-methylpentyl]piperazine;dihydrochloride
CID 171310258
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)pentyl]piperazine
CID 171165567
1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294860
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)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)-2,2-dimethylpropyl]piperazine
CID 171165631
(3S)-3-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171180081

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine?
The IUPAC name of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine (CID 171279294) is 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine.
What is the SMILES notation for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine?
The canonical SMILES for 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine is C=C(C)C[C@@H](c1cccc2c1OC(F)(F)O2)N1CCNCC1.
What is the InChIKey of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine?
The InChIKey is VGVMTHYCQRJVCJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H20F2N2O2/c1-11(2)10-13(20-8-6-19-7-9-20)12-4-3-5-14-15(12)22-16(17,18)21-14/h3-5,13,19H,1,6-10H2,2H3/t13-/m0/s1.
What are the key properties of 1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine?
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine has a molecular weight of 310.34 g/mol, XLogP of 2.92, 4 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)-3-methylbut-3-enyl]piperazine is sourced from PubChem (CID 171279294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).