1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine

C15H20F2N2O2 — CID 64923799

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
SMILESCC(C)CC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C15H20F2N2O2/c1-10(2)7-11-9-19(6-5-18-11)12-3-4-13-14(8-12)21-15(16,17)20-13/h3-4,8,10-11,18H,5-7,9H2,1-2H3
InChIKeyXIQWMKSMUPSGTB-UHFFFAOYSA-N
MW298.33 g/mol
LogP2.83
Rot. Bonds3

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine (PubChem CID 64923799) has the molecular formula C15H20F2N2O2 and a molecular weight of 298.33 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
PubChem CID64923799
Molecular FormulaC15H20F2N2O2
Molecular Weight298.33 g/mol
Exact Mass298.15
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
SMILESCC(C)CC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C15H20F2N2O2/c1-10(2)7-11-9-19(6-5-18-11)12-3-4-13-14(8-12)21-15(16,17)20-13/h3-4,8,10-11,18H,5-7,9H2,1-2H3
InChIKeyXIQWMKSMUPSGTB-UHFFFAOYSA-N
XLogP2.83
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine (CID 64923799) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine is CC(C)CC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine?
The InChIKey is XIQWMKSMUPSGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N2O2/c1-10(2)7-11-9-19(6-5-18-11)12-3-4-13-14(8-12)21-15(16,17)20-13/h3-4,8,10-11,18H,5-7,9H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine has a molecular weight of 298.33 g/mol, XLogP of 2.83, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine is sourced from PubChem (CID 64923799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).