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

C12H20F2N2OS — CID 136993584

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)COCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C12H20F2N2OS/c13-11(14)7-17-6-5-15-12-16-10-4-2-1-3-9(10)8-18-12/h9-11H,1-8H2,(H,15,16)
InChIKeyVFQVUAITFJLBHJ-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.52
Rot. Bonds5

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

N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (PubChem CID 136993584) has the molecular formula C12H20F2N2OS and a molecular weight of 278.37 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
PubChem CID136993584
Molecular FormulaC12H20F2N2OS
Molecular Weight278.37 g/mol
Exact Mass278.13
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
SMILESFC(F)COCC/N=C1/NC2CCCCC2CS1
InChIInChI=1S/C12H20F2N2OS/c13-11(14)7-17-6-5-15-12-16-10-4-2-1-3-9(10)8-18-12/h9-11H,1-8H2,(H,15,16)
InChIKeyVFQVUAITFJLBHJ-UHFFFAOYSA-N
XLogP2.52
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.52
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-difluoroethoxy)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

Related Compounds

N-(2,2,2-trifluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136746892
N-(3,3,3-trifluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747122
N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747156
N-(2,2-difluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747253
N-(4,4,4-trifluorobutyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747255
N-(5,5,5-trifluoropentyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747257
N-(2,2,3,3-tetrafluoropropyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136747488
N-[2-(trifluoromethylsulfanyl)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 136842358
N-(2-fluoroethyl)-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine
CID 137153620
N-(1-ethoxy-3-methylbutan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 106363906
N-(1-ethoxypropan-2-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178943
N-(oxan-3-yl)-4a,5,6,7,8,8a-hexahydro-4H-3,1-benzothiazin-2-amine
CID 114178973

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine (CID 136993584) is N-[2-(2,2-difluoroethoxy)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-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is FC(F)COCC/N=C1/NC2CCCCC2CS1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
The InChIKey is VFQVUAITFJLBHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20F2N2OS/c13-11(14)7-17-6-5-15-12-16-10-4-2-1-3-9(10)8-18-12/h9-11H,1-8H2,(H,15,16).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine?
N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine has a molecular weight of 278.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-1,4,4a,5,6,7,8,8a-octahydrobenzo[d][1,3]thiazin-2-imine is sourced from PubChem (CID 136993584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).