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

C33H16F10O — CID 138468373

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

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468373) has the molecular formula C33H16F10O and a molecular weight of 618.47 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene.

Molecular Properties

• Compound Name: 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468373
• Molecular Formula: C33H16F10O
• Molecular Weight: 618.47 g/mol
• Exact Mass: 618.10
• IUPAC Name: 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C33H16F10O/c1-17-2-4-18(5-3-17)19-6-8-23(26(34)13-19)21-15-28(36)30(29(37)16-21)33(42,43)44-22-7-9-24-20(12-22)14-27(35)25(31(24)38)10-11-32(39,40)41/h2-9,12-16H,1H3
• InChIKey: ULCHBINGUQGGIR-UHFFFAOYSA-N
• XLogP: 10.22
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.47
LogP ≤ 5	10.22
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-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The IUPAC name of 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468373) is 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]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-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The canonical SMILES for 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4ccc5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)cc1.

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

The InChIKey is ULCHBINGUQGGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H16F10O/c1-17-2-4-18(5-3-17)19-6-8-23(26(34)13-19)21-15-28(36)30(29(37)16-21)33(42,43)44-22-7-9-24-20(12-22)14-27(35)25(31(24)38)10-11-32(39,40)41/h2-9,12-16H,1H3.

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

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 618.47 g/mol, XLogP of 10.22, 5 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-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3-difluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).