4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

C13H16F3N3S — CID 133419215

IUPAC4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESFC(F)(F)c1ccc(N2CCSC3CCCCC32)nn1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)11-5-6-12(18-17-11)19-7-8-20-10-4-2-1-3-9(10)19/h5-6,9-10H,1-4,7-8H2
InChIKeyDLAJIJJRHGQCQF-UHFFFAOYSA-N
MW303.35 g/mol
LogP3.36
Rot. Bonds1

About 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine

4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (PubChem CID 133419215) has the molecular formula C13H16F3N3S and a molecular weight of 303.35 g/mol. Its IUPAC name is 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.

Molecular Properties

Compound Name4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
PubChem CID133419215
Molecular FormulaC13H16F3N3S
Molecular Weight303.35 g/mol
Exact Mass303.10
IUPAC Name4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine
SMILESFC(F)(F)c1ccc(N2CCSC3CCCCC32)nn1
InChIInChI=1S/C13H16F3N3S/c14-13(15,16)11-5-6-12(18-17-11)19-7-8-20-10-4-2-1-3-9(10)19/h5-6,9-10H,1-4,7-8H2
InChIKeyDLAJIJJRHGQCQF-UHFFFAOYSA-N
XLogP3.36
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The IUPAC name of 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine (CID 133419215) is 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine.
What is the SMILES notation for 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The canonical SMILES for 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is FC(F)(F)c1ccc(N2CCSC3CCCCC32)nn1.
What is the InChIKey of 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
The InChIKey is DLAJIJJRHGQCQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3S/c14-13(15,16)11-5-6-12(18-17-11)19-7-8-20-10-4-2-1-3-9(10)19/h5-6,9-10H,1-4,7-8H2.
What are the key properties of 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine?
4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine has a molecular weight of 303.35 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(trifluoromethyl)pyridazin-3-yl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]thiazine is sourced from PubChem (CID 133419215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).