N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

C12H19F3N2OS — CID 136819775

IUPACN-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)3-1-2-6-16-10-17-11(9-19-10)4-7-18-8-5-11/h1-9H2,(H,16,17)
InChIKeyYXKXMMQRSMAUKG-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.96
Rot. Bonds4

About N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine

N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136819775) has the molecular formula C12H19F3N2OS and a molecular weight of 296.36 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136819775
Molecular FormulaC12H19F3N2OS
Molecular Weight296.36 g/mol
Exact Mass296.12
IUPAC NameN-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2(CCOCC2)CS1
InChIInChI=1S/C12H19F3N2OS/c13-12(14,15)3-1-2-6-16-10-17-11(9-19-10)4-7-18-8-5-11/h1-9H2,(H,16,17)
InChIKeyYXKXMMQRSMAUKG-UHFFFAOYSA-N
XLogP2.96
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.96
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
N-[2-(2,2,2-trifluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136072549
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-(4,4,4-trifluorobutyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136819774
N-[2-(trifluoromethylsulfanyl)ethyl]-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136842348
N-[2-(2,2-difluoroethoxy)ethyl]-3-thia-1-azaspiro[4.5]decan-2-imine
CID 136896903
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

Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136819775) is N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)(F)CCCC/N=C1/NC2(CCOCC2)CS1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is YXKXMMQRSMAUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2OS/c13-12(14,15)3-1-2-6-16-10-17-11(9-19-10)4-7-18-8-5-11/h1-9H2,(H,16,17).
What are the key properties of N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 296.36 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-8-oxa-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136819775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).