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

C32H47F5O — CID 139837586

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

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (PubChem CID 139837586) has the molecular formula C32H47F5O and a molecular weight of 542.72 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

Molecular Properties

• Compound Name: 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• PubChem CID: 139837586
• Molecular Formula: C32H47F5O
• Molecular Weight: 542.72 g/mol
• Exact Mass: 542.35
• IUPAC Name: 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene
• SMILES: CCCCCCCC1CCC(CCC2CCC3CC(c4cc(F)c(OC(F)(F)F)c(F)c4)CCC3C2)CC1
• InChI: InChI=1S/C32H47F5O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)12-13-24-14-15-26-19-27(17-16-25(26)18-24)28-20-29(33)31(30(34)21-28)38-32(35,36)37/h20-27H,2-19H2,1H3
• InChIKey: RWFDJLNJGRAHAP-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.72
LogP ≤ 5	11.11
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-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene?

The IUPAC name of 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene (CID 139837586) is 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene.

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

The canonical SMILES for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is CCCCCCCC1CCC(CCC2CCC3CC(c4cc(F)c(OC(F)(F)F)c(F)c4)CCC3C2)CC1.

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

The InChIKey is RWFDJLNJGRAHAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H47F5O/c1-2-3-4-5-6-7-22-8-10-23(11-9-22)12-13-24-14-15-26-19-27(17-16-25(26)18-24)28-20-29(33)31(30(34)21-28)38-32(35,36)37/h20-27H,2-19H2,1H3.

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

2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene has a molecular weight of 542.72 g/mol, XLogP of 11.11, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,5-difluoro-4-(trifluoromethoxy)phenyl]-6-[2-(4-heptylcyclohexyl)ethyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene is sourced from PubChem (CID 139837586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).