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

C11H17F3N2OS — CID 136819774

IUPACN-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)2-1-5-15-9-16-10(8-18-9)3-6-17-7-4-10/h1-8H2,(H,15,16)
InChIKeyOJROXBSHOBYMTP-UHFFFAOYSA-N
MW282.33 g/mol
LogP2.57
Rot. Bonds3

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

N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819774) has the molecular formula C11H17F3N2OS and a molecular weight of 282.33 g/mol. Its IUPAC name is N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819774
Molecular FormulaC11H17F3N2OS
Molecular Weight282.33 g/mol
Exact Mass282.10
IUPAC NameN-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C11H17F3N2OS/c12-11(13,14)2-1-5-15-9-16-10(8-18-9)3-6-17-7-4-10/h1-8H2,(H,15,16)
InChIKeyOJROXBSHOBYMTP-UHFFFAOYSA-N
XLogP2.57
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,4-diethyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1,3-thiazolidin-2-imine
CID 135998325
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
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-(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]-4,4-diethyl-1,3-thiazolidin-2-imine
CID 136999754
N-(3,3,3-trifluoropropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003266
N-(4,4,4-trifluorobutan-2-yl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003325
N-(2,2,3,3-tetrafluoropropyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 137003330

Frequently Asked Questions

What is the IUPAC name of N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819774) is N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)(F)CCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is OJROXBSHOBYMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2OS/c12-11(13,14)2-1-5-15-9-16-10(8-18-9)3-6-17-7-4-10/h1-8H2,(H,15,16).
What are the key properties of N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 282.33 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).