6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C29H16F10O — CID 138468370

About 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468370) has the molecular formula C29H16F10O and a molecular weight of 570.43 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468370
• Molecular Formula: C29H16F10O
• Molecular Weight: 570.43 g/mol
• Exact Mass: 570.10
• IUPAC Name: 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Cc1ccc(CCc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1
• InChI: InChI=1S/C29H16F10O/c1-15-2-4-17(22(30)10-15)5-3-16-11-24(32)26(25(33)12-16)29(38,39)40-19-6-7-20-18(13-19)14-23(31)21(27(20)34)8-9-28(35,36)37/h2,4,6-7,10-14H,3,5H2,1H3
• InChIKey: OPFAJUIECABWQL-UHFFFAOYSA-N
• XLogP: 8.67
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.43
LogP ≤ 5	8.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468370) is 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

What is the SMILES notation for 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Cc1ccc(CCc2cc(F)c(C(F)(F)Oc3ccc4c(F)c(C#CC(F)(F)F)c(F)cc4c3)c(F)c2)c(F)c1.

What is the InChIKey of 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is OPFAJUIECABWQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H16F10O/c1-15-2-4-17(22(30)10-15)5-3-16-11-24(32)26(25(33)12-16)29(38,39)40-19-6-7-20-18(13-19)14-23(31)21(27(20)34)8-9-28(35,36)37/h2,4,6-7,10-14H,3,5H2,1H3.

What are the key properties of 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 570.43 g/mol, XLogP of 8.67, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2,6-difluoro-4-[2-(2-fluoro-4-methylphenyl)ethyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).