4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine

C11H19F3N2S — CID 136757324

IUPAC4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S/c1-3-10(2)6-8-17-9(16-10)15-7-4-5-11(12,13)14/h3-8H2,1-2H3,(H,15,16)
InChIKeyNQKZEVCSDQLAGI-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.58
Rot. Bonds4

About 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine

4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (PubChem CID 136757324) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
PubChem CID136757324
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCCC1(C)CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S/c1-3-10(2)6-8-17-9(16-10)15-7-4-5-11(12,13)14/h3-8H2,1-2H3,(H,15,16)
InChIKeyNQKZEVCSDQLAGI-UHFFFAOYSA-N
XLogP3.58
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4,6-dimethyl-N-[1-(trifluoromethyl)cyclopropyl]-5,6-dihydro-4H-1,3-thiazin-2-amine
CID 106219352
5,5-diethyl-N-(3,3,3-trifluoropropyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106250844
5,5-diethyl-N-(4,4,4-trifluorobutyl)-4,6-dihydro-1,3-thiazin-2-amine
CID 106251300
5-pentan-3-yl-N-[1-(trifluoromethyl)cyclopropyl]-4,5-dihydro-1,3-thiazol-2-amine
CID 106286007
5,5-diethyl-N-(4,4,4-trifluorobutan-2-yl)-4,6-dihydro-1,3-thiazin-2-amine
CID 114164261
5,5-diethyl-N-[1-(trifluoromethyl)cyclopropyl]-4,6-dihydro-1,3-thiazin-2-amine
CID 114164268
4,4-diethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazolidin-2-imine
CID 136191521
4,4-diethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazolidin-2-imine
CID 136212089
4-methyl-N-(5,5,5-trifluoropentyl)-1,3-thiazinan-2-imine
CID 136300470
4,6-dimethyl-N-(2,2,2-trifluoroethyl)-1,3-thiazinan-2-imine
CID 136755251
4,6-dimethyl-N-(3,3,3-trifluoropropyl)-1,3-thiazinan-2-imine
CID 136755393
N-(2,2-difluoroethyl)-4,6-dimethyl-1,3-thiazinan-2-imine
CID 136755473

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (CID 136757324) is 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is CCC1(C)CCS/C(=N\CCCC(F)(F)F)N1.
What is the InChIKey of 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The InChIKey is NQKZEVCSDQLAGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-3-10(2)6-8-17-9(16-10)15-7-4-5-11(12,13)14/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine has a molecular weight of 268.35 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4-methyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136757324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).