2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone

C17H24F3NO — CID 11771444

IUPAC2,2,2-trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone
SMILESCCCCCC1CC=CC2(N1C(=O)C(F)(F)F)CCCC=C2
InChIInChI=1S/C17H24F3NO/c1-2-3-5-9-14-10-8-13-16(11-6-4-7-12-16)21(14)15(22)17(18,19)20/h6,8,11,13-14H,2-5,7,9-10,12H2,1H3
InChIKeyCXFNROYKDAXIFB-UHFFFAOYSA-N
MW315.37 g/mol
LogP5.40
Rot. Bonds4

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

2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone (PubChem CID 11771444) has the molecular formula C17H24F3NO and a molecular weight of 315.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone.

Molecular Properties

Compound Name2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone
PubChem CID11771444
Molecular FormulaC17H24F3NO
Molecular Weight315.37 g/mol
Exact Mass315.18
IUPAC Name2,2,2-trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone
SMILESCCCCCC1CC=CC2(N1C(=O)C(F)(F)F)CCCC=C2
InChIInChI=1S/C17H24F3NO/c1-2-3-5-9-14-10-8-13-16(11-6-4-7-12-16)21(14)15(22)17(18,19)20/h6,8,11,13-14H,2-5,7,9-10,12H2,1H3
InChIKeyCXFNROYKDAXIFB-UHFFFAOYSA-N
XLogP5.40
TPSA20.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity455

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.37
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone with MolForge

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Launch Full Analysis

Related Compounds

1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
CID 121446376
3-[(5S)-3,5-difluorocyclohex-3-en-1-yl]-N-[(1S)-4-methylcyclohex-2-en-1-yl]-N-propylpropanamide
CID 122647561
1-(6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl)-3,3-difluoro-2,2-dimethylbutan-1-one
CID 132053078
N-(3-ethenylocta-1,7-dien-3-yl)-2,2,2-trifluoro-N-non-1-en-4-ylacetamide
CID 11187880
N-but-3-enyl-N-(3-ethenylocta-1,7-dien-3-yl)-2,2,2-trifluoroacetamide
CID 12032480
1-(1-Azaspiro[5.5]undeca-4,10-dien-1-yl)-2,2,2-trifluoroethanone
CID 12032481
1-(6-Azaspiro[4.12]heptadec-2-en-6-yl)-2,2,2-trifluoroethanone
CID 12115270
N-[(7Z)-3-ethenylnona-1,7-dien-3-yl]-2,2,2-trifluoro-N-non-1-en-4-ylacetamide
CID 101350532
1-(6-Ethenyl-6-pent-4-enyl-2-pentyl-2,3-dihydropyridin-1-yl)-2,2,2-trifluoroethanone
CID 101350533
1-(6-Azaspiro[4.13]octadec-2-en-6-yl)-2,2,2-trifluoroethanone
CID 101402502
1-[(6S)-6-(cyclohexen-1-yl)-3,6-dihydro-2H-pyridin-1-yl]-3,3-difluoro-2,2-dimethylbutan-1-one
CID 153217477
1-[(6R)-6-cyclohexyl-3,6-dihydro-2H-pyridin-1-yl]-2,2-dimethylbut-3-en-1-one
CID 121446442

Frequently Asked Questions

What is the IUPAC name of 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone?
The IUPAC name of 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone (CID 11771444) is 2,2,2-trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone.
What is the SMILES notation for 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone?
The canonical SMILES for 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone is CCCCCC1CC=CC2(N1C(=O)C(F)(F)F)CCCC=C2.
What is the InChIKey of 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone?
The InChIKey is CXFNROYKDAXIFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3NO/c1-2-3-5-9-14-10-8-13-16(11-6-4-7-12-16)21(14)15(22)17(18,19)20/h6,8,11,13-14H,2-5,7,9-10,12H2,1H3.
What are the key properties of 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone?
2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone has a molecular weight of 315.37 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-Trifluoro-1-(2-pentyl-1-azaspiro[5.5]undeca-4,10-dien-1-yl)ethanone is sourced from PubChem (CID 11771444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).