2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

C29H34F6O — CID 139848787

About 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene

2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (PubChem CID 139848787) has the molecular formula C29H34F6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

• Compound Name: 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• PubChem CID: 139848787
• Molecular Formula: C29H34F6O
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.25
• IUPAC Name: 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene
• SMILES: CCCCCCC1CCC(c2cc(F)c(C3CCc4c(ccc(OC(F)(F)F)c4F)C3)c(F)c2)CC1
• InChI: InChI=1S/C29H34F6O/c1-2-3-4-5-6-18-7-9-19(10-8-18)22-16-24(30)27(25(31)17-22)21-11-13-23-20(15-21)12-14-26(28(23)32)36-29(33,34)35/h12,14,16-19,21H,2-11,13,15H2,1H3
• InChIKey: VIMFAKOIROWUMP-UHFFFAOYSA-N
• XLogP: 9.52
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	9.52
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-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The IUPAC name of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene (CID 139848787) is 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene.

What is the SMILES notation for 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The canonical SMILES for 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is CCCCCCC1CCC(c2cc(F)c(C3CCc4c(ccc(OC(F)(F)F)c4F)C3)c(F)c2)CC1.

What is the InChIKey of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

The InChIKey is VIMFAKOIROWUMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F6O/c1-2-3-4-5-6-18-7-9-19(10-8-18)22-16-24(30)27(25(31)17-22)21-11-13-23-20(15-21)12-14-26(28(23)32)36-29(33,34)35/h12,14,16-19,21H,2-11,13,15H2,1H3.

What are the key properties of 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene?

2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene has a molecular weight of 512.58 g/mol, XLogP of 9.52, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-difluoro-4-(4-hexylcyclohexyl)phenyl]-5-fluoro-6-(trifluoromethoxy)-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 139848787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).