2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

C30H37F5O — CID 22385097

About 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 22385097) has the molecular formula C30H37F5O and a molecular weight of 508.62 g/mol. Its IUPAC name is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 22385097
• Molecular Formula: C30H37F5O
• Molecular Weight: 508.62 g/mol
• Exact Mass: 508.28
• IUPAC Name: 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)CCC2C1
• InChI: InChI=1S/C30H37F5O/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)26-18-27(31)29(28(32)19-26)36-30(33,34)35/h10-13,18-20,23-25H,2-9,14-17H2,1H3
• InChIKey: UUCLZDKZHORHFI-UHFFFAOYSA-N
• XLogP: 10.19
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.62
LogP ≤ 5	10.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 22385097) is 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

What is the SMILES notation for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The canonical SMILES for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC2CC(c3ccc(-c4cc(F)c(OC(F)(F)F)c(F)c4)cc3)CCC2C1.

What is the InChIKey of 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The InChIKey is UUCLZDKZHORHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F5O/c1-2-3-4-5-6-7-20-8-9-25-17-24(15-14-23(25)16-20)21-10-12-22(13-11-21)26-18-27(31)29(28(32)19-26)36-30(33,34)35/h10-13,18-20,23-25H,2-9,14-17H2,1H3.

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

2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 508.62 g/mol, XLogP of 10.19, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3,5-difluoro-4-(trifluoromethoxy)phenyl]phenyl]-6-heptyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 22385097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).