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

C12H19F3N2OS — CID 136747156

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)COCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-11-17-10-4-2-1-3-9(10)7-19-11/h9-10H,1-8H2,(H,16,17)
InChIKeyMIISORWVHFLUFV-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.82
Rot. Bonds4

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

N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136747156) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136747156
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)(F)COCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-11-17-10-4-2-1-3-9(10)7-19-11/h9-10H,1-8H2,(H,16,17)
InChIKeyMIISORWVHFLUFV-UHFFFAOYSA-N
XLogP2.82
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136747156) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)(F)COCC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is MIISORWVHFLUFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)8-18-6-5-16-11-17-10-4-2-1-3-9(10)7-19-11/h9-10H,1-8H2,(H,16,17).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 296.36 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136747156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).