6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene

C30H34F6O — CID 139952091

About 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene (PubChem CID 139952091) has the molecular formula C30H34F6O and a molecular weight of 524.59 g/mol. Its IUPAC name is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene.

Molecular Properties

• Compound Name: 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
• PubChem CID: 139952091
• Molecular Formula: C30H34F6O
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.25
• IUPAC Name: 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene
• SMILES: CCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1
• InChI: InChI=1S/C30H34F6O/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-24-23(16-21)18-26(32)28(29(24)33)22-13-15-27(25(31)17-22)37-30(34,35)36/h13,15-20H,2-12,14H2,1H3
• InChIKey: NPOBGFBFFSNDQQ-UHFFFAOYSA-N
• XLogP: 10.17
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	10.17
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 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene?

The IUPAC name of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene (CID 139952091) is 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene.

What is the SMILES notation for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene?

The canonical SMILES for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene is CCCCCC1CCC(CCC2=Cc3cc(F)c(-c4ccc(OC(F)(F)F)c(F)c4)c(F)c3CC2)CC1.

What is the InChIKey of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene?

The InChIKey is NPOBGFBFFSNDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F6O/c1-2-3-4-5-19-6-8-20(9-7-19)10-11-21-12-14-24-23(16-21)18-26(32)28(29(24)33)22-13-15-27(25(31)17-22)37-30(34,35)36/h13,15-20H,2-12,14H2,1H3.

What are the key properties of 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene?

6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene has a molecular weight of 524.59 g/mol, XLogP of 10.17, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6,8-difluoro-7-[3-fluoro-4-(trifluoromethoxy)phenyl]-3-[2-(4-pentylcyclohexyl)ethyl]-1,2-dihydronaphthalene is sourced from PubChem (CID 139952091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).