5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one

C11H17F3N2O — CID 83259689

IUPAC5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-8-15-10(5-6-10)9(17)16(8)7-3-2-4-11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyDVXAZVUFVBPCKW-UHFFFAOYSA-N
MW250.26 g/mol
LogP2.03
Rot. Bonds4

About 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one

5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83259689) has the molecular formula C11H17F3N2O and a molecular weight of 250.26 g/mol. Its IUPAC name is 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83259689
Molecular FormulaC11H17F3N2O
Molecular Weight250.26 g/mol
Exact Mass250.13
IUPAC Name5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C11H17F3N2O/c1-8-15-10(5-6-10)9(17)16(8)7-3-2-4-11(12,13)14/h8,15H,2-7H2,1H3
InChIKeyDVXAZVUFVBPCKW-UHFFFAOYSA-N
XLogP2.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.26
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83259689) is 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is CC1NC2(CC2)C(=O)N1CCCCC(F)(F)F.
What is the InChIKey of 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is DVXAZVUFVBPCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O/c1-8-15-10(5-6-10)9(17)16(8)7-3-2-4-11(12,13)14/h8,15H,2-7H2,1H3.
What are the key properties of 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 250.26 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83259689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).