6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

C33H15F11O — CID 138468307

About 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (PubChem CID 138468307) has the molecular formula C33H15F11O and a molecular weight of 636.46 g/mol. Its IUPAC name is 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-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]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• PubChem CID: 138468307
• Molecular Formula: C33H15F11O
• Molecular Weight: 636.46 g/mol
• Exact Mass: 636.09
• IUPAC Name: 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene
• SMILES: Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c5c(F)c(C#CC(F)(F)F)c(F)cc5c4)c(F)c3)c(F)c2)cc1
• InChI: InChI=1S/C33H15F11O/c1-16-2-4-17(5-3-16)18-6-7-22(24(34)11-18)19-12-27(37)30(28(38)13-19)33(43,44)45-21-10-20-14-25(35)23(8-9-32(40,41)42)31(39)29(20)26(36)15-21/h2-7,10-15H,1H3
• InChIKey: AXRHXJJZGWYDHR-UHFFFAOYSA-N
• XLogP: 10.36
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.46
LogP ≤ 5	10.36
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]-1,3,8-trifluoro-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]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene (CID 138468307) is 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-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]-1,3,8-trifluoro-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]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is Cc1ccc(-c2ccc(-c3cc(F)c(C(F)(F)Oc4cc(F)c5c(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]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

The InChIKey is AXRHXJJZGWYDHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H15F11O/c1-16-2-4-17(5-3-16)18-6-7-22(24(34)11-18)19-12-27(37)30(28(38)13-19)33(43,44)45-21-10-20-14-25(35)23(8-9-32(40,41)42)31(39)29(20)26(36)15-21/h2-7,10-15H,1H3.

What are the key properties of 6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene?

6-[[2,6-difluoro-4-[2-fluoro-4-(4-methylphenyl)phenyl]phenyl]-difluoromethoxy]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene has a molecular weight of 636.46 g/mol, XLogP of 10.36, 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]-1,3,8-trifluoro-2-(3,3,3-trifluoroprop-1-ynyl)naphthalene is sourced from PubChem (CID 138468307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).