1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one

C11H13F3N2O2 — CID 139371920

IUPAC1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one
SMILESO=C(N1CCCC12CC=CCNC2=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)9(18)16-7-3-5-10(16)4-1-2-6-15-8(10)17/h1-2H,3-7H2,(H,15,17)
InChIKeyCPQPTMXIJPTYBH-UHFFFAOYSA-N
MW262.23 g/mol
LogP0.99
Rot. Bonds

About 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one

1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one (PubChem CID 139371920) has the molecular formula C11H13F3N2O2 and a molecular weight of 262.23 g/mol. Its IUPAC name is 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one.

Molecular Properties

Compound Name1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one
PubChem CID139371920
Molecular FormulaC11H13F3N2O2
Molecular Weight262.23 g/mol
Exact Mass262.09
IUPAC Name1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one
SMILESO=C(N1CCCC12CC=CCNC2=O)C(F)(F)F
InChIInChI=1S/C11H13F3N2O2/c12-11(13,14)9(18)16-7-3-5-10(16)4-1-2-6-15-8(10)17/h1-2H,3-7H2,(H,15,17)
InChIKeyCPQPTMXIJPTYBH-UHFFFAOYSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.23
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 3610461
Tert-butyl 3,3-difluoro-11-oxo-1,10-diazaspiro[4.6]undec-7-ene-1-carboxylate
CID 139371742
3,3-Difluoro-1,10-diazaspiro[4.6]undec-7-en-11-one
CID 139371875
1,10-Diazaspiro[4.6]undec-7-en-11-one;2,2,2-trifluoroacetaldehyde
CID 139371919
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2439370
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2439371
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2439373
(2-propylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 106975871
(2-methylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489932
(2-ethylpyrrolidin-2-yl)-[4-(trifluoromethyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 114489942
1,10-Diazaspiro[4.6]undec-7-en-11-one
CID 86063184
10-Methyl-1,10-diazaspiro[4.6]undec-7-en-11-one
CID 86063202

Frequently Asked Questions

What is the IUPAC name of 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one?
The IUPAC name of 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one (CID 139371920) is 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one.
What is the SMILES notation for 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one?
The canonical SMILES for 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one is O=C(N1CCCC12CC=CCNC2=O)C(F)(F)F.
What is the InChIKey of 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one?
The InChIKey is CPQPTMXIJPTYBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N2O2/c12-11(13,14)9(18)16-7-3-5-10(16)4-1-2-6-15-8(10)17/h1-2H,3-7H2,(H,15,17).
What are the key properties of 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one?
1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one has a molecular weight of 262.23 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,2,2-trifluoroacetyl)-1,10-diazaspiro[4.6]undec-7-en-11-one is sourced from PubChem (CID 139371920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).