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

C11H18F2N2O2S — CID 136730445

IUPACN-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)COCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H18F2N2O2S/c12-9(13)7-17-6-3-14-10-15-11(8-18-10)1-4-16-5-2-11/h9H,1-8H2,(H,14,15)
InChIKeyQLPZKLZUQXGAKR-UHFFFAOYSA-N
MW280.34 g/mol
LogP1.51
Rot. Bonds5

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

N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136730445) has the molecular formula C11H18F2N2O2S and a molecular weight of 280.34 g/mol. Its IUPAC name is N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136730445
Molecular FormulaC11H18F2N2O2S
Molecular Weight280.34 g/mol
Exact Mass280.11
IUPAC NameN-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)COCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H18F2N2O2S/c12-9(13)7-17-6-3-14-10-15-11(8-18-10)1-4-16-5-2-11/h9H,1-8H2,(H,14,15)
InChIKeyQLPZKLZUQXGAKR-UHFFFAOYSA-N
XLogP1.51
TPSA42.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.34
LogP ≤ 51.51
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-[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-(2,2,2-trifluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819696
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-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136730445) is N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)COCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is QLPZKLZUQXGAKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18F2N2O2S/c12-9(13)7-17-6-3-14-10-15-11(8-18-10)1-4-16-5-2-11/h9H,1-8H2,(H,14,15).
What are the key properties of N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 280.34 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,2-difluoroethoxy)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136730445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).