1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine

C14H18F2N2O2 — CID 64926165

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C14H18F2N2O2/c1-9(2)11-8-18(6-5-17-11)10-3-4-12-13(7-10)20-14(15,16)19-12/h3-4,7,9,11,17H,5-6,8H2,1-2H3
InChIKeySMQVRTDTOZTBKN-UHFFFAOYSA-N
MW284.31 g/mol
LogP2.44
Rot. Bonds2

About 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine (PubChem CID 64926165) has the molecular formula C14H18F2N2O2 and a molecular weight of 284.31 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
PubChem CID64926165
Molecular FormulaC14H18F2N2O2
Molecular Weight284.31 g/mol
Exact Mass284.13
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
SMILESCC(C)C1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C14H18F2N2O2/c1-9(2)11-8-18(6-5-17-11)10-3-4-12-13(7-10)20-14(15,16)19-12/h3-4,7,9,11,17H,5-6,8H2,1-2H3
InChIKeySMQVRTDTOZTBKN-UHFFFAOYSA-N
XLogP2.44
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.44
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-propan-2-ylpiperazine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine (CID 64926165) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine is CC(C)C1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine?
The InChIKey is SMQVRTDTOZTBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N2O2/c1-9(2)11-8-18(6-5-17-11)10-3-4-12-13(7-10)20-14(15,16)19-12/h3-4,7,9,11,17H,5-6,8H2,1-2H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine has a molecular weight of 284.31 g/mol, XLogP of 2.44, 2 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-propan-2-ylpiperazine is sourced from PubChem (CID 64926165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).