2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C28H27F5O — CID 139868546

About 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139868546) has the molecular formula C28H27F5O and a molecular weight of 474.51 g/mol. Its IUPAC name is 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139868546
• Molecular Formula: C28H27F5O
• Molecular Weight: 474.51 g/mol
• Exact Mass: 474.20
• IUPAC Name: 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: C/C=C/C1CCC2CC(c3ccc(C#Cc4ccc(OC(F)(F)F)cc4F)c(F)c3)CCC2C1
• InChI: InChI=1S/C28H27F5O/c1-2-3-18-4-5-22-15-23(11-10-21(22)14-18)24-9-8-19(26(29)16-24)6-7-20-12-13-25(17-27(20)30)34-28(31,32)33/h2-3,8-9,12-13,16-18,21-23H,4-5,10-11,14-15H2,1H3/b3-2+
• InChIKey: KKADSNZVTMTMRX-NSCUHMNNSA-N
• XLogP: 8.14
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.51
LogP ≤ 5	8.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139868546) is 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is C/C=C/C1CCC2CC(c3ccc(C#Cc4ccc(OC(F)(F)F)cc4F)c(F)c3)CCC2C1.

What is the InChIKey of 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is KKADSNZVTMTMRX-NSCUHMNNSA-N. The full InChI is InChI=1S/C28H27F5O/c1-2-3-18-4-5-22-15-23(11-10-21(22)14-18)24-9-8-19(26(29)16-24)6-7-20-12-13-25(17-27(20)30)34-28(31,32)33/h2-3,8-9,12-13,16-18,21-23H,4-5,10-11,14-15H2,1H3/b3-2+.

What are the key properties of 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 474.51 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-4-[2-[2-fluoro-4-(trifluoromethoxy)phenyl]ethynyl]phenyl]-6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139868546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).