2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

C13H17F5N2OS — CID 135989738

IUPAC2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC1(C(F)(F)F)S/C(=N/C2CCCC(F)(F)CCC2)NC1=O
InChIInChI=1S/C13H17F5N2OS/c1-11(13(16,17)18)9(21)20-10(22-11)19-8-4-2-6-12(14,15)7-3-5-8/h8H,2-7H2,1H3,(H,19,20,21)
InChIKeyVMVAHZWSFGHSEK-UHFFFAOYSA-N
MW344.35 g/mol
LogP3.88
Rot. Bonds1

About 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one

2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (PubChem CID 135989738) has the molecular formula C13H17F5N2OS and a molecular weight of 344.35 g/mol. Its IUPAC name is 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.

Molecular Properties

Compound Name2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
PubChem CID135989738
Molecular FormulaC13H17F5N2OS
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one
SMILESCC1(C(F)(F)F)S/C(=N/C2CCCC(F)(F)CCC2)NC1=O
InChIInChI=1S/C13H17F5N2OS/c1-11(13(16,17)18)9(21)20-10(22-11)19-8-4-2-6-12(14,15)7-3-5-8/h8H,2-7H2,1H3,(H,19,20,21)
InChIKeyVMVAHZWSFGHSEK-UHFFFAOYSA-N
XLogP3.88
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The IUPAC name of 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one (CID 135989738) is 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one.
What is the SMILES notation for 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The canonical SMILES for 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is CC1(C(F)(F)F)S/C(=N/C2CCCC(F)(F)CCC2)NC1=O.
What is the InChIKey of 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
The InChIKey is VMVAHZWSFGHSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F5N2OS/c1-11(13(16,17)18)9(21)20-10(22-11)19-8-4-2-6-12(14,15)7-3-5-8/h8H,2-7H2,1H3,(H,19,20,21).
What are the key properties of 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one?
2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one has a molecular weight of 344.35 g/mol, XLogP of 3.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,5-difluorocyclooctyl)imino-5-methyl-5-(trifluoromethyl)-1,3-thiazolidin-4-one is sourced from PubChem (CID 135989738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).