1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone

C19H30F3NO — CID 101402502

IUPAC1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCCCCCCCCCCC12CC=CC2)C(F)(F)F
InChIInChI=1S/C19H30F3NO/c20-19(21,22)17(24)23-16-12-8-6-4-2-1-3-5-7-9-13-18(23)14-10-11-15-18/h10-11H,1-9,12-16H2
InChIKeyXMCHOZYIOAGEDP-UHFFFAOYSA-N
MW345.45 g/mol
LogP5.77
Rot. Bonds

About 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone

1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone (PubChem CID 101402502) has the molecular formula C19H30F3NO and a molecular weight of 345.45 g/mol. Its IUPAC name is 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone
PubChem CID101402502
Molecular FormulaC19H30F3NO
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone
SMILESO=C(N1CCCCCCCCCCCCC12CC=CC2)C(F)(F)F
InChIInChI=1S/C19H30F3NO/c20-19(21,22)17(24)23-16-12-8-6-4-2-1-3-5-7-9-13-18(23)14-10-11-15-18/h10-11H,1-9,12-16H2
InChIKeyXMCHOZYIOAGEDP-UHFFFAOYSA-N
XLogP5.77
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.45
LogP ≤ 55.77
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-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone?
The IUPAC name of 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone (CID 101402502) is 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone?
The canonical SMILES for 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone is O=C(N1CCCCCCCCCCCCC12CC=CC2)C(F)(F)F.
What is the InChIKey of 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone?
The InChIKey is XMCHOZYIOAGEDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30F3NO/c20-19(21,22)17(24)23-16-12-8-6-4-2-1-3-5-7-9-13-18(23)14-10-11-15-18/h10-11H,1-9,12-16H2.
What are the key properties of 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone?
1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone has a molecular weight of 345.45 g/mol, XLogP of 5.77, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone is sourced from PubChem (CID 101402502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).