1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene

C28H14F8O — CID 134377830

About 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene

1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene (PubChem CID 134377830) has the molecular formula C28H14F8O and a molecular weight of 518.40 g/mol. Its IUPAC name is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene.

Molecular Properties

• Compound Name: 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene
• PubChem CID: 134377830
• Molecular Formula: C28H14F8O
• Molecular Weight: 518.40 g/mol
• Exact Mass: 518.09
• IUPAC Name: 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene
• SMILES: Cc1cc(-c2ccccc2)c(F)cc1C#Cc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H14F8O/c1-15-9-20(17-5-3-2-4-6-17)21(29)12-18(15)8-7-16-10-22(30)26(23(31)11-16)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h2-6,9-14H,1H3
• InChIKey: VYBBTGLNQMAYSZ-UHFFFAOYSA-N
• XLogP: 8.02
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.40
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene?

The IUPAC name of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene (CID 134377830) is 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene.

What is the SMILES notation for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene?

The canonical SMILES for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene is Cc1cc(-c2ccccc2)c(F)cc1C#Cc1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene?

The InChIKey is VYBBTGLNQMAYSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H14F8O/c1-15-9-20(17-5-3-2-4-6-17)21(29)12-18(15)8-7-16-10-22(30)26(23(31)11-16)28(35,36)37-19-13-24(32)27(34)25(33)14-19/h2-6,9-14H,1H3.

What are the key properties of 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene?

1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene has a molecular weight of 518.40 g/mol, XLogP of 8.02, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]ethynyl]-5-fluoro-2-methyl-4-phenylbenzene is sourced from PubChem (CID 134377830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).