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

C15H26F2N4O — CID 66827424

IUPAC2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNC(F)(F)CCCCCCCC1=NC2(CCNCC2)C(=O)N1
InChIInChI=1S/C15H26F2N4O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11,18H2,(H,20,21,22)
InChIKeyXVZTYIOUMOZTCV-UHFFFAOYSA-N
MW316.40 g/mol
LogP1.92
Rot. Bonds8

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

2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (PubChem CID 66827424) has the molecular formula C15H26F2N4O and a molecular weight of 316.40 g/mol. Its IUPAC name is 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.

Molecular Properties

Compound Name2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
PubChem CID66827424
Molecular FormulaC15H26F2N4O
Molecular Weight316.40 g/mol
Exact Mass316.21
IUPAC Name2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one
SMILESNC(F)(F)CCCCCCCC1=NC2(CCNCC2)C(=O)N1
InChIInChI=1S/C15H26F2N4O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11,18H2,(H,20,21,22)
InChIKeyXVZTYIOUMOZTCV-UHFFFAOYSA-N
XLogP1.92
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The IUPAC name of 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one (CID 66827424) is 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one.
What is the SMILES notation for 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The canonical SMILES for 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is NC(F)(F)CCCCCCCC1=NC2(CCNCC2)C(=O)N1.
What is the InChIKey of 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
The InChIKey is XVZTYIOUMOZTCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26F2N4O/c16-15(17,18)7-5-3-1-2-4-6-12-20-13(22)14(21-12)8-10-19-11-9-14/h19H,1-11,18H2,(H,20,21,22).
What are the key properties of 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one?
2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one has a molecular weight of 316.40 g/mol, XLogP of 1.92, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8-amino-8,8-difluorooctyl)-1,3,8-triazaspiro[4.5]dec-1-en-4-one is sourced from PubChem (CID 66827424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).