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

C13H21F3N2O — CID 83260127

IUPAC5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCC1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-2-5-10-17-12(7-8-12)11(19)18(10)9-4-3-6-13(14,15)16/h10,17H,2-9H2,1H3
InChIKeyTTYYMVZXSCUPMC-UHFFFAOYSA-N
MW278.32 g/mol
LogP2.81
Rot. Bonds6

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

5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (PubChem CID 83260127) has the molecular formula C13H21F3N2O and a molecular weight of 278.32 g/mol. Its IUPAC name is 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.

Molecular Properties

Compound Name5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
PubChem CID83260127
Molecular FormulaC13H21F3N2O
Molecular Weight278.32 g/mol
Exact Mass278.16
IUPAC Name5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one
SMILESCCCC1NC2(CC2)C(=O)N1CCCCC(F)(F)F
InChIInChI=1S/C13H21F3N2O/c1-2-5-10-17-12(7-8-12)11(19)18(10)9-4-3-6-13(14,15)16/h10,17H,2-9H2,1H3
InChIKeyTTYYMVZXSCUPMC-UHFFFAOYSA-N
XLogP2.81
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 52.81
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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Related Compounds

5-propyl-6-(3,3,3-trifluoropropyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83254359
6-(4-methylpentyl)-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83258164
3-[4-(dimethylamino)butyl]-2-propyl-1,3-diazaspiro[4.4]nonan-4-one
CID 83246938
6-[2-[ethyl(methyl)amino]ethyl]-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83255546
6-(2-methylpropyl)-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83242401
5-ethyl-6-(2,2,2-trifluoroethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83251449
5-(2-methylpropyl)-6-octyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83260540
3-[3-[methyl(propan-2-yl)amino]propyl]-2-propyl-1,3-diazaspiro[4.4]nonan-4-one
CID 106053072
6-(cyclopentylmethyl)-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83244163
3-(2-methylsulfonylethyl)-2-propyl-1,3-diazaspiro[4.4]nonan-4-one
CID 83256534
6-(2-cyclohexyloxyethyl)-5-propyl-4,6-diazaspiro[2.4]heptan-7-one
CID 83264366
5-propyl-6-(thiolan-2-ylmethyl)-4,6-diazaspiro[2.4]heptan-7-one
CID 83270353

Frequently Asked Questions

What is the IUPAC name of 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The IUPAC name of 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one (CID 83260127) is 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one.
What is the SMILES notation for 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The canonical SMILES for 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is CCCC1NC2(CC2)C(=O)N1CCCCC(F)(F)F.
What is the InChIKey of 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
The InChIKey is TTYYMVZXSCUPMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O/c1-2-5-10-17-12(7-8-12)11(19)18(10)9-4-3-6-13(14,15)16/h10,17H,2-9H2,1H3.
What are the key properties of 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one?
5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one has a molecular weight of 278.32 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-6-(5,5,5-trifluoropentyl)-4,6-diazaspiro[2.4]heptan-7-one is sourced from PubChem (CID 83260127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).