5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one

C13H21F3N2O — CID 83260209

IUPAC5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC(C)C1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-9(2)10-17-12(6-7-12)11(19)18(10)8-4-3-5-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyOMMMECSCGMDHFO-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.67
Rot. Bonds5

About 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one

5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83260209) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83260209
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCC(C)C1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-9(2)10-17-12(6-7-12)11(19)18(10)8-4-3-5-13(14,15)16/h9-10,17H,3-8H2,1-2H3
InChIKeyOMMMECSCGMDHFO-UHFFFAOYSA-N
XLogP2.67
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.67
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-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83260209) is 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is CC(C)C1NC2(CC2)C(=O)N1CCCCC(F)(F)F.
What is the InChIKey of 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is OMMMECSCGMDHFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-9(2)10-17-12(6-7-12)11(19)18(10)8-4-3-5-13(14,15)16/h9-10,17H,3-8H2,1-2H3.
What are the key properties of 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 278.32 g/mol, XLogP of 2.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83260209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).