N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine

C12H19F3N2S — CID 136999780

IUPACN-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(CC(F)(F)F)/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C12H19F3N2S/c1-9(7-12(13,14)15)16-10-17-11(8-18-10)5-3-2-4-6-11/h9H,2-8H2,1H3,(H,16,17)
InChIKeyWZNIFMDSELXHQP-UHFFFAOYSA-N
MW280.36 g/mol
LogP3.72
Rot. Bonds2

About N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine

N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136999780) has the molecular formula C12H19F3N2S and a molecular weight of 280.36 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136999780
Molecular FormulaC12H19F3N2S
Molecular Weight280.36 g/mol
Exact Mass280.12
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(CC(F)(F)F)/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C12H19F3N2S/c1-9(7-12(13,14)15)16-10-17-11(8-18-10)5-3-2-4-6-11/h9H,2-8H2,1H3,(H,16,17)
InChIKeyWZNIFMDSELXHQP-UHFFFAOYSA-N
XLogP3.72
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136999780) is N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine is CC(CC(F)(F)F)/N=C1/NC2(CCCCC2)CS1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is WZNIFMDSELXHQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2S/c1-9(7-12(13,14)15)16-10-17-11(8-18-10)5-3-2-4-6-11/h9H,2-8H2,1H3,(H,16,17).
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 280.36 g/mol, XLogP of 3.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136999780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).