4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine

C12H21F3N2OS — CID 136848288

IUPAC4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCOCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2OS/c1-11(2,3)9-4-7-19-10(17-9)16-5-6-18-8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyPROJYIIVMXXUDB-UHFFFAOYSA-N
MW298.37 g/mol
LogP3.06
Rot. Bonds4

About 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine

4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine (PubChem CID 136848288) has the molecular formula C12H21F3N2OS and a molecular weight of 298.37 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
PubChem CID136848288
Molecular FormulaC12H21F3N2OS
Molecular Weight298.37 g/mol
Exact Mass298.13
IUPAC Name4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCOCC(F)(F)F)N1
InChIInChI=1S/C12H21F3N2OS/c1-11(2,3)9-4-7-19-10(17-9)16-5-6-18-8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17)
InChIKeyPROJYIIVMXXUDB-UHFFFAOYSA-N
XLogP3.06
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.37
LogP ≤ 53.06
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'}

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Related Compounds

N-[2-(2,2-difluoroethoxy)ethyl]-5-(2,2-dimethylpropyl)-4,5-dihydro-1,3-thiazol-2-amine
CID 105916872
N-[2-(2,2-difluoroethoxy)ethyl]-5,5-dimethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 105916903
5,5-diethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-dihydro-1,3-thiazin-2-amine
CID 106250918
5-(2,2-dimethylpropyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 107154414
N-[2-(2,2-difluoroethoxy)ethyl]-5,5-diethyl-4,6-dihydro-1,3-thiazin-2-amine
CID 114164256
5,5-dimethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-4,6-dihydro-1,3-thiazin-2-amine
CID 115361648
4-(2-methylpropyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazolidin-2-imine
CID 136148437
4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
CID 136300315
4-ethyl-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
CID 136757252
N-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
CID 136757467
4-tert-butyl-N-[2-(trifluoromethylsulfanyl)ethyl]-1,3-thiazinan-2-imine
CID 136842351
4-tert-butyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine
CID 136848032

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine (CID 136848288) is 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine is CC(C)(C)C1CCS/C(=N\CCOCC(F)(F)F)N1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The InChIKey is PROJYIIVMXXUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2OS/c1-11(2,3)9-4-7-19-10(17-9)16-5-6-18-8-12(13,14)15/h9H,4-8H2,1-3H3,(H,16,17).
What are the key properties of 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine has a molecular weight of 298.37 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).