N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

C10H15F3N2S — CID 136746892

IUPACN-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C10H15F3N2S/c11-10(12,13)6-14-9-15-8-4-2-1-3-7(8)5-16-9/h7-8H,1-6H2,(H,14,15)
InChIKeyVYOQLWTXEGGYIE-UHFFFAOYSA-N
MW252.30 g/mol
LogP2.80
Rot. Bonds1

About N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine

N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136746892) has the molecular formula C10H15F3N2S and a molecular weight of 252.30 g/mol. Its IUPAC name is N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136746892
Molecular FormulaC10H15F3N2S
Molecular Weight252.30 g/mol
Exact Mass252.09
IUPAC NameN-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)C/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C10H15F3N2S/c11-10(12,13)6-14-9-15-8-4-2-1-3-7(8)5-16-9/h7-8H,1-6H2,(H,14,15)
InChIKeyVYOQLWTXEGGYIE-UHFFFAOYSA-N
XLogP2.80
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.30
LogP ≤ 52.80
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 N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136746892) is N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)(F)C/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is VYOQLWTXEGGYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N2S/c11-10(12,13)6-14-9-15-8-4-2-1-3-7(8)5-16-9/h7-8H,1-6H2,(H,14,15).
What are the key properties of N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 252.30 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136746892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).