1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone

C17H18F3NO — CID 164710157

IUPAC1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2(CC=C(Cc3ccccc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C17H18F3NO/c18-17(19,20)15(22)21-11-16(12-21)8-6-14(7-9-16)10-13-4-2-1-3-5-13/h1-6H,7-12H2
InChIKeyLGCOWBBWHBMPKA-UHFFFAOYSA-N
MW309.33 g/mol
LogP3.73
Rot. Bonds2

About 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone

1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone (PubChem CID 164710157) has the molecular formula C17H18F3NO and a molecular weight of 309.33 g/mol. Its IUPAC name is 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone
PubChem CID164710157
Molecular FormulaC17H18F3NO
Molecular Weight309.33 g/mol
Exact Mass309.13
IUPAC Name1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CC2(CC=C(Cc3ccccc3)CC2)C1)C(F)(F)F
InChIInChI=1S/C17H18F3NO/c18-17(19,20)15(22)21-11-16(12-21)8-6-14(7-9-16)10-13-4-2-1-3-5-13/h1-6H,7-12H2
InChIKeyLGCOWBBWHBMPKA-UHFFFAOYSA-N
XLogP3.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.33
LogP ≤ 53.73
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-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone (CID 164710157) is 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone is O=C(N1CC2(CC=C(Cc3ccccc3)CC2)C1)C(F)(F)F.
What is the InChIKey of 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone?
The InChIKey is LGCOWBBWHBMPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18F3NO/c18-17(19,20)15(22)21-11-16(12-21)8-6-14(7-9-16)10-13-4-2-1-3-5-13/h1-6H,7-12H2.
What are the key properties of 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone?
1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone has a molecular weight of 309.33 g/mol, XLogP of 3.73, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-benzyl-2-azaspiro[3.5]non-6-en-2-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 164710157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).