N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C11H17F3N2O2S — CID 136819696

IUPACN-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)COCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-15-9-16-10(8-19-9)1-4-17-5-2-10/h1-8H2,(H,15,16)
InChIKeyCOWZWHOZNWXRNN-UHFFFAOYSA-N
MW298.33 g/mol
LogP1.81
Rot. Bonds4

About N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819696) has the molecular formula C11H17F3N2O2S and a molecular weight of 298.33 g/mol. Its IUPAC name is N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819696
Molecular FormulaC11H17F3N2O2S
Molecular Weight298.33 g/mol
Exact Mass298.10
IUPAC NameN-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)COCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-15-9-16-10(8-19-9)1-4-17-5-2-10/h1-8H2,(H,15,16)
InChIKeyCOWZWHOZNWXRNN-UHFFFAOYSA-N
XLogP1.81
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.33
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,4-diethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazolidin-2-imine
CID 135998325
4-ethyl-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazolidin-2-imine
CID 136267094
N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730445
N-[1-(trifluoromethyl)cyclopropyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136730471
4-ethyl-4-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazinan-2-imine
CID 136757252
N-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-4-methyl-1,3-thiazinan-2-imine
CID 136757467
N-(2,2,2-trifluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819475
N-(2,2-difluoroethyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819773
N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819774
N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819775
N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136842348
N-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-4-methyl-1,3-thiazolidin-2-imine
CID 136896895

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819696) is N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)(F)COCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is COWZWHOZNWXRNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O2S/c12-11(13,14)7-18-6-3-15-9-16-10(8-19-9)1-4-17-5-2-10/h1-8H2,(H,15,16).
What are the key properties of N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 298.33 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).