6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C26H26F6O — CID 91461392

About 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 91461392) has the molecular formula C26H26F6O and a molecular weight of 468.48 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

• Compound Name: 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• PubChem CID: 91461392
• Molecular Formula: C26H26F6O
• Molecular Weight: 468.48 g/mol
• Exact Mass: 468.19
• IUPAC Name: 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• SMILES: CCCC=CC1CCC2c3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CCC2C1
• InChI: InChI=1S/C26H26F6O/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-22(28)24(25(19)29)17-8-11-23(21(27)13-17)33-26(30,31)32/h4-5,8,11,13-16,18H,2-3,6-7,9-10,12H2,1H3
• InChIKey: WWMPUVHRSFNURX-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.48
LogP ≤ 5	8.47
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 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?

The IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 91461392) is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

What is the SMILES notation for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?

The canonical SMILES for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is CCCC=CC1CCC2c3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CCC2C1.

What is the InChIKey of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?

The InChIKey is WWMPUVHRSFNURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F6O/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-22(28)24(25(19)29)17-8-11-23(21(27)13-17)33-26(30,31)32/h4-5,8,11,13-16,18H,2-3,6-7,9-10,12H2,1H3.

What are the key properties of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 468.48 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-2-pent-1-enyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 91461392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).