1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine

C12H14F2N2O2 — CID 64926368

IUPAC1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
SMILESCC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C12H14F2N2O2/c1-8-7-16(5-4-15-8)9-2-3-10-11(6-9)18-12(13,14)17-10/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyYMAGUNKKIBYVAA-UHFFFAOYSA-N
MW256.25 g/mol
LogP1.81
Rot. Bonds1

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

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine (PubChem CID 64926368) has the molecular formula C12H14F2N2O2 and a molecular weight of 256.25 g/mol. Its IUPAC name is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine.

Molecular Properties

Compound Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
PubChem CID64926368
Molecular FormulaC12H14F2N2O2
Molecular Weight256.25 g/mol
Exact Mass256.10
IUPAC Name1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine
SMILESCC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1
InChIInChI=1S/C12H14F2N2O2/c1-8-7-16(5-4-15-8)9-2-3-10-11(6-9)18-12(13,14)17-10/h2-3,6,8,15H,4-5,7H2,1H3
InChIKeyYMAGUNKKIBYVAA-UHFFFAOYSA-N
XLogP1.81
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.25
LogP ≤ 51.81
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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Related Compounds

1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-propan-2-ylpiperazine
CID 64926165
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-(2-methylpropyl)piperazine
CID 64923799
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-ethyl-1,4-diazepane
CID 64943674
1-(2,2-difluoro-1,3-benzodioxol-5-yl)pyrrolidine
CID 175743127
1-(4-fluoro-3-methylphenyl)-3-methylpiperazine
CID 62669735
2-fluoro-4-[(3R)-3-methylpiperazin-1-yl]aniline
CID 174945496
3-methyl-1-naphthalen-2-ylpiperazine
CID 55104948
(3R)-1-(3-fluoro-4-methoxyphenyl)-3-methylpiperazine
CID 67332275
4-(3-methylpiperazin-1-yl)aniline
CID 23287543
1-(2-fluoro-4-pyridinyl)-3-methylpiperazine
CID 174207451
(3R)-1-(3-chlorophenyl)-3-methylpiperazine
CID 10822374
(3S)-1-(3-iodophenyl)-3-methylpiperazine
CID 142093679

Frequently Asked Questions

What is the IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine?
The IUPAC name of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine (CID 64926368) is 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine.
What is the SMILES notation for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine?
The canonical SMILES for 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine is CC1CN(c2ccc3c(c2)OC(F)(F)O3)CCN1.
What is the InChIKey of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine?
The InChIKey is YMAGUNKKIBYVAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O2/c1-8-7-16(5-4-15-8)9-2-3-10-11(6-9)18-12(13,14)17-10/h2-3,6,8,15H,4-5,7H2,1H3.
What are the key properties of 1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine?
1-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-methylpiperazine has a molecular weight of 256.25 g/mol, XLogP of 1.81, 1 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-methylpiperazine is sourced from PubChem (CID 64926368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).