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

C10H17F3N2S — CID 136933397

IUPAC4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C10H17F3N2S/c1-2-8-4-7-16-9(15-8)14-6-3-5-10(11,12)13/h8H,2-7H2,1H3,(H,14,15)
InChIKeyOQURFUMJBQTDQH-UHFFFAOYSA-N
MW254.32 g/mol
LogP3.19
Rot. Bonds4

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

4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (PubChem CID 136933397) has the molecular formula C10H17F3N2S and a molecular weight of 254.32 g/mol. Its IUPAC name is 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
PubChem CID136933397
Molecular FormulaC10H17F3N2S
Molecular Weight254.32 g/mol
Exact Mass254.11
IUPAC Name4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCCC1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C10H17F3N2S/c1-2-8-4-7-16-9(15-8)14-6-3-5-10(11,12)13/h8H,2-7H2,1H3,(H,14,15)
InChIKeyOQURFUMJBQTDQH-UHFFFAOYSA-N
XLogP3.19
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.32
LogP ≤ 53.19
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'}

Analyze 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-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 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (CID 136933397) is 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is CCC1CCS/C(=N\CCCC(F)(F)F)N1.
What is the InChIKey of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The InChIKey is OQURFUMJBQTDQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N2S/c1-2-8-4-7-16-9(15-8)14-6-3-5-10(11,12)13/h8H,2-7H2,1H3,(H,14,15).
What are the key properties of 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine has a molecular weight of 254.32 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136933397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).