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

C12H22F2N2OS — CID 136848565

IUPAC4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCOCC(F)F)N1
InChIInChI=1S/C12H22F2N2OS/c1-12(2,3)9-4-7-18-11(16-9)15-5-6-17-8-10(13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyOHEJWDQZLRPUSK-UHFFFAOYSA-N
MW280.38 g/mol
LogP2.77
Rot. Bonds5

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

4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine (PubChem CID 136848565) has the molecular formula C12H22F2N2OS and a molecular weight of 280.38 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine
PubChem CID136848565
Molecular FormulaC12H22F2N2OS
Molecular Weight280.38 g/mol
Exact Mass280.14
IUPAC Name4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine
SMILESCC(C)(C)C1CCS/C(=N\CCOCC(F)F)N1
InChIInChI=1S/C12H22F2N2OS/c1-12(2,3)9-4-7-18-11(16-9)15-5-6-17-8-10(13)14/h9-10H,4-8H2,1-3H3,(H,15,16)
InChIKeyOHEJWDQZLRPUSK-UHFFFAOYSA-N
XLogP2.77
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The IUPAC name of 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine (CID 136848565) is 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The canonical SMILES for 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine is CC(C)(C)C1CCS/C(=N\CCOCC(F)F)N1.
What is the InChIKey of 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
The InChIKey is OHEJWDQZLRPUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22F2N2OS/c1-12(2,3)9-4-7-18-11(16-9)15-5-6-17-8-10(13)14/h9-10H,4-8H2,1-3H3,(H,15,16).
What are the key properties of 4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine?
4-tert-butyl-N-[2-(2,2-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine has a molecular weight of 280.38 g/mol, XLogP of 2.77, 5 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-difluoroethoxy)ethyl]-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).