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

C29H33F3 — CID 22384303

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

2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22384303) has the molecular formula C29H33F3 and a molecular weight of 438.58 g/mol. Its IUPAC name is 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22384303
• Molecular Formula: C29H33F3
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.25
• IUPAC Name: 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCC1CCC2CC(c3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3)CCC2C1
• InChI: InChI=1S/C29H33F3/c1-2-3-4-23-9-14-27-20-26(16-15-25(27)19-23)24-12-7-21(8-13-24)5-6-22-10-17-28(18-11-22)29(30,31)32/h7-8,10-13,17-18,23,25-27H,2-4,9,14-16,19-20H2,1H3
• InChIKey: LEOOZXFJENURNY-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 0.00 Ų
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22384303) is 2-butyl-6-[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-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCC1CCC2CC(c3ccc(C#Cc4ccc(C(F)(F)F)cc4)cc3)CCC2C1.

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

The InChIKey is LEOOZXFJENURNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3/c1-2-3-4-23-9-14-27-20-26(16-15-25(27)19-23)24-12-7-21(8-13-24)5-6-22-10-17-28(18-11-22)29(30,31)32/h7-8,10-13,17-18,23,25-27H,2-4,9,14-16,19-20H2,1H3.

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

2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 438.58 g/mol, XLogP of 8.60, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butyl-6-[4-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).