2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

C16H26F3N3O — CID 70829026

IUPAC2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(CCCCCCCCC(F)(F)F)=NC12CCNCC2
InChIInChI=1S/C16H26F3N3O/c17-16(18,19)8-6-4-2-1-3-5-7-13-21-14(23)15(22-13)9-11-20-12-10-15/h20H,1-12H2,(H,21,22,23)
InChIKeyHRFAFMMMDQAPKR-UHFFFAOYSA-N
MW333.40 g/mol
LogP3.32
Rot. Bonds8

About 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one

2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 70829026) has the molecular formula C16H26F3N3O and a molecular weight of 333.40 g/mol. Its IUPAC name is 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID70829026
Molecular FormulaC16H26F3N3O
Molecular Weight333.40 g/mol
Exact Mass333.20
IUPAC Name2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESO=C1NC(CCCCCCCCC(F)(F)F)=NC12CCNCC2
InChIInChI=1S/C16H26F3N3O/c17-16(18,19)8-6-4-2-1-3-5-7-13-21-14(23)15(22-13)9-11-20-12-10-15/h20H,1-12H2,(H,21,22,23)
InChIKeyHRFAFMMMDQAPKR-UHFFFAOYSA-N
XLogP3.32
TPSA53.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.40
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 70829026) is 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is O=C1NC(CCCCCCCCC(F)(F)F)=NC12CCNCC2.
What is the InChIKey of 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is HRFAFMMMDQAPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26F3N3O/c17-16(18,19)8-6-4-2-1-3-5-7-13-21-14(23)15(22-13)9-11-20-12-10-15/h20H,1-12H2,(H,21,22,23).
What are the key properties of 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 333.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9,9,9-trifluorononyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 70829026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).