(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

C26H26F6 — CID 87877219

About (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene

(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (PubChem CID 87877219) has the molecular formula C26H26F6 and a molecular weight of 452.48 g/mol. Its IUPAC name is (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

Molecular Properties

• Compound Name: (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• PubChem CID: 87877219
• Molecular Formula: C26H26F6
• Molecular Weight: 452.48 g/mol
• Exact Mass: 452.19
• IUPAC Name: (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
• SMILES: C/C=C/CC[C@@H]1CC[C@@H]2c3cc(F)c(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3CC[C@@H]2C1
• InChI: InChI=1S/C26H26F6/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-23(28)24(25(19)29)17-8-11-21(22(27)13-17)26(30,31)32/h2-3,8,11,13-16,18H,4-7,9-10,12H2,1H3/b3-2+/t15-,16-,18+/m1/s1
• InChIKey: ONECHICJNOIXST-KNQNTIDGSA-N
• XLogP: 8.59
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.48
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene?

The IUPAC name of (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene (CID 87877219) is (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene.

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

The canonical SMILES for (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is C/C=C/CC[C@@H]1CC[C@@H]2c3cc(F)c(-c4ccc(C(F)(F)F)c(F)c4)c(F)c3CC[C@@H]2C1.

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

The InChIKey is ONECHICJNOIXST-KNQNTIDGSA-N. The full InChI is InChI=1S/C26H26F6/c1-2-3-4-5-15-6-9-18-16(12-15)7-10-19-20(18)14-23(28)24(25(19)29)17-8-11-21(22(27)13-17)26(30,31)32/h2-3,8,11,13-16,18H,4-7,9-10,12H2,1H3/b3-2+/t15-,16-,18+/m1/s1.

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

(2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene has a molecular weight of 452.48 g/mol, XLogP of 8.59, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4aS,10aR)-6,8-difluoro-7-[3-fluoro-4-(trifluoromethyl)phenyl]-2-[(E)-pent-3-enyl]-1,2,3,4,4a,9,10,10a-octahydrophenanthrene is sourced from PubChem (CID 87877219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).