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

C13H21F3N2S — CID 136952802

IUPACN-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)8-4-5-9-17-11-18-12(10-19-11)6-2-1-3-7-12/h1-10H2,(H,17,18)
InChIKeyWORLQXZLIDFWHH-UHFFFAOYSA-N
MW294.39 g/mol
LogP4.11
Rot. Bonds4

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

N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136952802) has the molecular formula C13H21F3N2S and a molecular weight of 294.39 g/mol. Its IUPAC name is N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound NameN-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136952802
Molecular FormulaC13H21F3N2S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC NameN-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESFC(F)(F)CCCC/N=C1/NC2(CCCCC2)CS1
InChIInChI=1S/C13H21F3N2S/c14-13(15,16)8-4-5-9-17-11-18-12(10-19-11)6-2-1-3-7-12/h1-10H2,(H,17,18)
InChIKeyWORLQXZLIDFWHH-UHFFFAOYSA-N
XLogP4.11
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136952802) is N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine is FC(F)(F)CCCC/N=C1/NC2(CCCCC2)CS1.
What is the InChIKey of N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is WORLQXZLIDFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2S/c14-13(15,16)8-4-5-9-17-11-18-12(10-19-11)6-2-1-3-7-12/h1-10H2,(H,17,18).
What are the key properties of N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 294.39 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,5,5-trifluoropentyl)-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136952802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).