2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C27H28F4O — CID 139866305

About 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139866305) has the molecular formula C27H28F4O and a molecular weight of 444.51 g/mol. Its IUPAC name is 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139866305
• Molecular Formula: C27H28F4O
• Molecular Weight: 444.51 g/mol
• Exact Mass: 444.21
• IUPAC Name: 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCOC1CCC2CC(c3ccc(C#Cc4ccc(C(F)(F)F)cc4)c(F)c3)CCC2C1
• InChI: InChI=1S/C27H28F4O/c1-2-32-25-14-11-21-15-20(9-10-22(21)16-25)23-8-7-19(26(28)17-23)6-3-18-4-12-24(13-5-18)27(29,30)31/h4-5,7-8,12-13,17,20-22,25H,2,9-11,14-16H2,1H3
• InChIKey: YQTCQQTZWOPEJC-UHFFFAOYSA-N
• XLogP: 7.33
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.51
LogP ≤ 5	7.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139866305) is 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCOC1CCC2CC(c3ccc(C#Cc4ccc(C(F)(F)F)cc4)c(F)c3)CCC2C1.

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

The InChIKey is YQTCQQTZWOPEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4O/c1-2-32-25-14-11-21-15-20(9-10-22(21)16-25)23-8-7-19(26(28)17-23)6-3-18-4-12-24(13-5-18)27(29,30)31/h4-5,7-8,12-13,17,20-22,25H,2,9-11,14-16H2,1H3.

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

2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 444.51 g/mol, XLogP of 7.33, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethoxy-6-[3-fluoro-4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139866305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).