1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone

C12H14F3NO — CID 12032481

IUPAC1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC=CC12C=CCCC2)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10(17)16-9-5-4-8-11(16)6-2-1-3-7-11/h2,4,6,8H,1,3,5,7,9H2
InChIKeyBZCQKZGUYXDMLD-UHFFFAOYSA-N
MW245.24 g/mol
LogP2.82
Rot. Bonds

About 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone

1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone (PubChem CID 12032481) has the molecular formula C12H14F3NO and a molecular weight of 245.24 g/mol. Its IUPAC name is 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone
PubChem CID12032481
Molecular FormulaC12H14F3NO
Molecular Weight245.24 g/mol
Exact Mass245.10
IUPAC Name1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCC=CC12C=CCCC2)C(F)(F)F
InChIInChI=1S/C12H14F3NO/c13-12(14,15)10(17)16-9-5-4-8-11(16)6-2-1-3-7-11/h2,4,6,8H,1,3,5,7,9H2
InChIKeyBZCQKZGUYXDMLD-UHFFFAOYSA-N
XLogP2.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone (CID 12032481) is 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone is O=C(N1CCC=CC12C=CCCC2)C(F)(F)F.
What is the InChIKey of 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone?
The InChIKey is BZCQKZGUYXDMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F3NO/c13-12(14,15)10(17)16-9-5-4-8-11(16)6-2-1-3-7-11/h2,4,6,8H,1,3,5,7,9H2.
What are the key properties of 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone?
1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone has a molecular weight of 245.24 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 12032481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).