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

C13H21F3N2OS — CID 135998323

IUPAC8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCOCC(F)(F)F)N2
InChIInChI=1S/C13H21F3N2OS/c1-10-2-4-12(5-3-10)9-20-11(18-12)17-6-7-19-8-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyDOPBKSBFAIFKNH-UHFFFAOYSA-N
MW310.39 g/mol
LogP3.21
Rot. Bonds4

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

8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 135998323) has the molecular formula C13H21F3N2OS and a molecular weight of 310.39 g/mol. Its IUPAC name is 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID135998323
Molecular FormulaC13H21F3N2OS
Molecular Weight310.39 g/mol
Exact Mass310.13
IUPAC Name8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCOCC(F)(F)F)N2
InChIInChI=1S/C13H21F3N2OS/c1-10-2-4-12(5-3-10)9-20-11(18-12)17-6-7-19-8-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyDOPBKSBFAIFKNH-UHFFFAOYSA-N
XLogP3.21
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.39
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
8-methyl-N-(2,2,2-trifluoroethyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136022767
N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136072549
N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.4]nonan-2-imine
CID 136148434
7-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136148436
8-methyl-N-(3,3,3-trifluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136212101
8-methyl-N-(2,2,3,3-tetrafluoropropyl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819422
8-methyl-N-[2-(trifluoromethylsulfanyl)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136842355
8-methyl-N-(4,4,4-trifluorobutan-2-yl)-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136857927
N-[2-(2,2-difluoroethoxy)ethyl]-8-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136896897
N-[2-(2,2-difluoroethoxy)ethyl]-7-methyl-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136896898
N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136896903

Frequently Asked Questions

What is the IUPAC name of 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine (CID 135998323) is 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is CC1CCC2(CC1)CS/C(=N\CCOCC(F)(F)F)N2.
What is the InChIKey of 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is DOPBKSBFAIFKNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2OS/c1-10-2-4-12(5-3-10)9-20-11(18-12)17-6-7-19-8-13(14,15)16/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine?
8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 310.39 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 135998323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).