6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane

C13H17F2N3 — CID 169105363

IUPAC6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCC(F)(F)c1ccc(CC2CC3(CNC3)C2)nn1
InChIInChI=1S/C13H17F2N3/c1-12(14,15)11-3-2-10(17-18-11)4-9-5-13(6-9)7-16-8-13/h2-3,9,16H,4-8H2,1H3
InChIKeyVXUFPKOHKPWUFE-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.13
Rot. Bonds3

About 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane

6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane (PubChem CID 169105363) has the molecular formula C13H17F2N3 and a molecular weight of 253.30 g/mol. Its IUPAC name is 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane.

Molecular Properties

Compound Name6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane
PubChem CID169105363
Molecular FormulaC13H17F2N3
Molecular Weight253.30 g/mol
Exact Mass253.14
IUPAC Name6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane
SMILESCC(F)(F)c1ccc(CC2CC3(CNC3)C2)nn1
InChIInChI=1S/C13H17F2N3/c1-12(14,15)11-3-2-10(17-18-11)4-9-5-13(6-9)7-16-8-13/h2-3,9,16H,4-8H2,1H3
InChIKeyVXUFPKOHKPWUFE-UHFFFAOYSA-N
XLogP2.13
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane?
The IUPAC name of 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane (CID 169105363) is 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane.
What is the SMILES notation for 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane?
The canonical SMILES for 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane is CC(F)(F)c1ccc(CC2CC3(CNC3)C2)nn1.
What is the InChIKey of 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane?
The InChIKey is VXUFPKOHKPWUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N3/c1-12(14,15)11-3-2-10(17-18-11)4-9-5-13(6-9)7-16-8-13/h2-3,9,16H,4-8H2,1H3.
What are the key properties of 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane?
6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane has a molecular weight of 253.30 g/mol, XLogP of 2.13, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[6-(1,1-difluoroethyl)pyridazin-3-yl]methyl]-2-azaspiro[3.3]heptane is sourced from PubChem (CID 169105363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).