1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine

C13H17FN2O2 — CID 117383844

IUPAC1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
SMILESFc1cc2c(c(CN3CCNCC3)c1)OCOC2
InChIInChI=1S/C13H17FN2O2/c14-12-5-10(7-16-3-1-15-2-4-16)13-11(6-12)8-17-9-18-13/h5-6,15H,1-4,7-9H2
InChIKeyHHVRNYOITXPYFA-UHFFFAOYSA-N
MW252.29 g/mol
LogP1.10
Rot. Bonds2

About 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine

1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine (PubChem CID 117383844) has the molecular formula C13H17FN2O2 and a molecular weight of 252.29 g/mol. Its IUPAC name is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine.

Molecular Properties

Compound Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
PubChem CID117383844
Molecular FormulaC13H17FN2O2
Molecular Weight252.29 g/mol
Exact Mass252.13
IUPAC Name1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine
SMILESFc1cc2c(c(CN3CCNCC3)c1)OCOC2
InChIInChI=1S/C13H17FN2O2/c14-12-5-10(7-16-3-1-15-2-4-16)13-11(6-12)8-17-9-18-13/h5-6,15H,1-4,7-9H2
InChIKeyHHVRNYOITXPYFA-UHFFFAOYSA-N
XLogP1.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The IUPAC name of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine (CID 117383844) is 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine.
What is the SMILES notation for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The canonical SMILES for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine is Fc1cc2c(c(CN3CCNCC3)c1)OCOC2.
What is the InChIKey of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
The InChIKey is HHVRNYOITXPYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O2/c14-12-5-10(7-16-3-1-15-2-4-16)13-11(6-12)8-17-9-18-13/h5-6,15H,1-4,7-9H2.
What are the key properties of 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine?
1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine has a molecular weight of 252.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(6-fluoro-4H-1,3-benzodioxin-8-yl)methyl]piperazine is sourced from PubChem (CID 117383844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).