4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one

C12H14F3N3O — CID 79967167

IUPAC4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESC#CCN1C(=O)N=C(N)C12CCC(C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O/c1-2-7-18-10(19)17-9(16)11(18)5-3-8(4-6-11)12(13,14)15/h1,8H,3-7H2,(H2,16,17,19)
InChIKeyHCSSZVWGIHESKB-UHFFFAOYSA-N
MW273.26 g/mol
LogP1.90
Rot. Bonds1

About 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one

4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one (PubChem CID 79967167) has the molecular formula C12H14F3N3O and a molecular weight of 273.26 g/mol. Its IUPAC name is 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one.

Molecular Properties

Compound Name4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
PubChem CID79967167
Molecular FormulaC12H14F3N3O
Molecular Weight273.26 g/mol
Exact Mass273.11
IUPAC Name4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
SMILESC#CCN1C(=O)N=C(N)C12CCC(C(F)(F)F)CC2
InChIInChI=1S/C12H14F3N3O/c1-2-7-18-10(19)17-9(16)11(18)5-3-8(4-6-11)12(13,14)15/h1,8H,3-7H2,(H2,16,17,19)
InChIKeyHCSSZVWGIHESKB-UHFFFAOYSA-N
XLogP1.90
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.26
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one?
The IUPAC name of 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one (CID 79967167) is 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one.
What is the SMILES notation for 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one?
The canonical SMILES for 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one is C#CCN1C(=O)N=C(N)C12CCC(C(F)(F)F)CC2.
What is the InChIKey of 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one?
The InChIKey is HCSSZVWGIHESKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3N3O/c1-2-7-18-10(19)17-9(16)11(18)5-3-8(4-6-11)12(13,14)15/h1,8H,3-7H2,(H2,16,17,19).
What are the key properties of 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one?
4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one has a molecular weight of 273.26 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-prop-2-ynyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one is sourced from PubChem (CID 79967167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).