4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine

C8H13F3N2S — CID 136755251

IUPAC4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine
SMILESCC1CC(C)S/C(=N\CC(F)(F)F)N1
InChIInChI=1S/C8H13F3N2S/c1-5-3-6(2)14-7(13-5)12-4-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyXKBMVZJDCZPSNQ-UHFFFAOYSA-N
MW226.27 g/mol
LogP2.41
Rot. Bonds1

About 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine

4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine (PubChem CID 136755251) has the molecular formula C8H13F3N2S and a molecular weight of 226.27 g/mol. Its IUPAC name is 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine
PubChem CID136755251
Molecular FormulaC8H13F3N2S
Molecular Weight226.27 g/mol
Exact Mass226.08
IUPAC Name4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine
SMILESCC1CC(C)S/C(=N\CC(F)(F)F)N1
InChIInChI=1S/C8H13F3N2S/c1-5-3-6(2)14-7(13-5)12-4-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13)
InChIKeyXKBMVZJDCZPSNQ-UHFFFAOYSA-N
XLogP2.41
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.27
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine (CID 136755251) is 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine is CC1CC(C)S/C(=N\CC(F)(F)F)N1.
What is the InChIKey of 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine?
The InChIKey is XKBMVZJDCZPSNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13F3N2S/c1-5-3-6(2)14-7(13-5)12-4-8(9,10)11/h5-6H,3-4H2,1-2H3,(H,12,13).
What are the key properties of 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine?
4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine has a molecular weight of 226.27 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136755251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).