N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C11H17F3N2OS — CID 137003325

IUPACN-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(CC(F)(F)F)/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2OS/c1-8(6-11(12,13)14)15-9-16-10(7-18-9)2-4-17-5-3-10/h8H,2-7H2,1H3,(H,15,16)
InChIKeyWKXNLYDCPITTRC-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.57
Rot. Bonds2

About N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 137003325) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID137003325
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC NameN-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC(CC(F)(F)F)/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2OS/c1-8(6-11(12,13)14)15-9-16-10(7-18-9)2-4-17-5-3-10/h8H,2-7H2,1H3,(H,15,16)
InChIKeyWKXNLYDCPITTRC-UHFFFAOYSA-N
XLogP2.57
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.33
LogP ≤ 52.57
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 N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 137003325) is N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is CC(CC(F)(F)F)/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is WKXNLYDCPITTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c1-8(6-11(12,13)14)15-9-16-10(7-18-9)2-4-17-5-3-10/h8H,2-7H2,1H3,(H,15,16).
What are the key properties of N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 282.33 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 137003325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).