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

C13H21F3N2S — CID 136952791

IUPAC8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCCC(F)(F)F)N2
InChIInChI=1S/C13H21F3N2S/c1-10-3-6-12(7-4-10)9-19-11(18-12)17-8-2-5-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyYTHCKFRXUDRWAO-UHFFFAOYSA-N
MW294.39 g/mol
LogP3.97
Rot. Bonds3

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

8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine (PubChem CID 136952791) has the molecular formula C13H21F3N2S and a molecular weight of 294.39 g/mol. Its IUPAC name is 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine.

Molecular Properties

Compound Name8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine
PubChem CID136952791
Molecular FormulaC13H21F3N2S
Molecular Weight294.39 g/mol
Exact Mass294.14
IUPAC Name8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine
SMILESCC1CCC2(CC1)CS/C(=N\CCCC(F)(F)F)N2
InChIInChI=1S/C13H21F3N2S/c1-10-3-6-12(7-4-10)9-19-11(18-12)17-8-2-5-13(14,15)16/h10H,2-9H2,1H3,(H,17,18)
InChIKeyYTHCKFRXUDRWAO-UHFFFAOYSA-N
XLogP3.97
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.97
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 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The IUPAC name of 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine (CID 136952791) is 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine.
What is the SMILES notation for 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The canonical SMILES for 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine is CC1CCC2(CC1)CS/C(=N\CCCC(F)(F)F)N2.
What is the InChIKey of 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
The InChIKey is YTHCKFRXUDRWAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2S/c1-10-3-6-12(7-4-10)9-19-11(18-12)17-8-2-5-13(14,15)16/h10H,2-9H2,1H3,(H,17,18).
What are the key properties of 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine?
8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine has a molecular weight of 294.39 g/mol, XLogP of 3.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-N-(4,4,4-trifluorobutyl)-3-thia-1-azaspiro[4.5]decan-2-imine is sourced from PubChem (CID 136952791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).