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

C11H19F3N2S — CID 136848383

IUPAC4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S/c1-8(2)9-4-7-17-10(16-9)15-6-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyGJJBJHNGXBUVOX-UHFFFAOYSA-N
MW268.35 g/mol
LogP3.44
Rot. Bonds4

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

4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (PubChem CID 136848383) has the molecular formula C11H19F3N2S and a molecular weight of 268.35 g/mol. Its IUPAC name is 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.

Molecular Properties

Compound Name4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
PubChem CID136848383
Molecular FormulaC11H19F3N2S
Molecular Weight268.35 g/mol
Exact Mass268.12
IUPAC Name4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine
SMILESCC(C)C1CCS/C(=N\CCCC(F)(F)F)N1
InChIInChI=1S/C11H19F3N2S/c1-8(2)9-4-7-17-10(16-9)15-6-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16)
InChIKeyGJJBJHNGXBUVOX-UHFFFAOYSA-N
XLogP3.44
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 ≤ 53.44
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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Frequently Asked Questions

What is the IUPAC name of 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The IUPAC name of 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine (CID 136848383) is 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine.
What is the SMILES notation for 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The canonical SMILES for 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is CC(C)C1CCS/C(=N\CCCC(F)(F)F)N1.
What is the InChIKey of 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
The InChIKey is GJJBJHNGXBUVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N2S/c1-8(2)9-4-7-17-10(16-9)15-6-3-5-11(12,13)14/h8-9H,3-7H2,1-2H3,(H,15,16).
What are the key properties of 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine?
4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine has a molecular weight of 268.35 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propan-2-yl-N-(4,4,4-trifluorobutyl)-1,3-thiazinan-2-imine is sourced from PubChem (CID 136848383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).