4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene

C22H26F3N — CID 138563973

About 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene

4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene (PubChem CID 138563973) has the molecular formula C22H26F3N and a molecular weight of 361.45 g/mol. Its IUPAC name is 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene.

Molecular Properties

• Compound Name: 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene
• PubChem CID: 138563973
• Molecular Formula: C22H26F3N
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.20
• IUPAC Name: 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene
• SMILES: C=CC1=CN(CC/C=C\CF)C2=CC(CC)C(F)=C(F)C(C)=C2C(=C)C1
• InChI: InChI=1S/C22H26F3N/c1-5-17-12-15(3)20-16(4)21(24)22(25)18(6-2)13-19(20)26(14-17)11-9-7-8-10-23/h5,7-8,13-14,18H,1,3,6,9-12H2,2,4H3/b8-7-
• InChIKey: KEUTYIDJTFNIJM-FPLPWBNLSA-N
• XLogP: 6.62
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene?

The IUPAC name of 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene (CID 138563973) is 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene.

What is the SMILES notation for 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene?

The canonical SMILES for 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene is C=CC1=CN(CC/C=C\CF)C2=CC(CC)C(F)=C(F)C(C)=C2C(=C)C1.

What is the InChIKey of 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene?

The InChIKey is KEUTYIDJTFNIJM-FPLPWBNLSA-N. The full InChI is InChI=1S/C22H26F3N/c1-5-17-12-15(3)20-16(4)21(24)22(25)18(6-2)13-19(20)26(14-17)11-9-7-8-10-23/h5,7-8,13-14,18H,1,3,6,9-12H2,2,4H3/b8-7-.

What are the key properties of 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene?

4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene has a molecular weight of 361.45 g/mol, XLogP of 6.62, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethenyl-11-ethyl-9,10-difluoro-2-[(Z)-5-fluoropent-3-enyl]-8-methyl-6-methylidene-2-azabicyclo[5.5.0]dodeca-1(12),3,7,9-tetraene is sourced from PubChem (CID 138563973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).