4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one

C12H18F3N3O — CID 138388675

IUPAC4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C12CCCC(C(F)(F)F)C2
InChIInChI=1S/C12H18F3N3O/c1-2-6-18-10(19)17-9(16)11(18)5-3-4-8(7-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19)
InChIKeyDEHJSYMYIYJZTF-UHFFFAOYSA-N
MW277.29 g/mol
LogP2.89
Rot. Bonds2

About 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one

4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one (PubChem CID 138388675) has the molecular formula C12H18F3N3O and a molecular weight of 277.29 g/mol. Its IUPAC name is 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
PubChem CID138388675
Molecular FormulaC12H18F3N3O
Molecular Weight277.29 g/mol
Exact Mass277.14
IUPAC Name4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
SMILES[H]/N=C1\NC(=O)N(CCC)C12CCCC(C(F)(F)F)C2
InChIInChI=1S/C12H18F3N3O/c1-2-6-18-10(19)17-9(16)11(18)5-3-4-8(7-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19)
InChIKeyDEHJSYMYIYJZTF-UHFFFAOYSA-N
XLogP2.89
TPSA56.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-Amino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79959231
4-Amino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79960281
4-Amino-1-ethyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79967728
4-Amino-1-propan-2-yl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]dec-3-en-2-one
CID 79968346
4-Imino-1-(2-methylpropyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138388229
4-Imino-1-methyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138388434
4-Imino-1-methyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138388904
4-Imino-1-(2-methylpropyl)-8-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138388977
4-Imino-1-propyl-8-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138389057
4-Imino-1-(2-methoxyethyl)-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138389710
1-Ethyl-4-imino-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138390375
1-Ethyl-4-imino-8-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one
CID 138390386

Frequently Asked Questions

What is the IUPAC name of 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The IUPAC name of 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one (CID 138388675) is 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one is [H]/N=C1\NC(=O)N(CCC)C12CCCC(C(F)(F)F)C2.
What is the InChIKey of 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
The InChIKey is DEHJSYMYIYJZTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N3O/c1-2-6-18-10(19)17-9(16)11(18)5-3-4-8(7-11)12(13,14)15/h8H,2-7H2,1H3,(H2,16,17,19).
What are the key properties of 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one?
4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one has a molecular weight of 277.29 g/mol, XLogP of 2.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imino-1-propyl-7-(trifluoromethyl)-1,3-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 138388675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).