5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene

C28H16F8O — CID 118687154

About 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene (PubChem CID 118687154) has the molecular formula C28H16F8O and a molecular weight of 520.42 g/mol. Its IUPAC name is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene
• PubChem CID: 118687154
• Molecular Formula: C28H16F8O
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.11
• IUPAC Name: 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene
• SMILES: Fc1cc(-c2ccc3c(c2)CCC3)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1
• InChI: InChI=1S/C28H16F8O/c29-21-9-17(16-5-4-14-2-1-3-15(14)8-16)6-7-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19/h4-13H,1-3H2
• InChIKey: DETPUKUZZXZBJQ-UHFFFAOYSA-N
• XLogP: 8.47
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	8.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene?

The IUPAC name of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene (CID 118687154) is 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene.

What is the SMILES notation for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene?

The canonical SMILES for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene is Fc1cc(-c2ccc3c(c2)CCC3)ccc1-c1cc(F)c(C(F)(F)Oc2cc(F)c(F)c(F)c2)c(F)c1.

What is the InChIKey of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene?

The InChIKey is DETPUKUZZXZBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H16F8O/c29-21-9-17(16-5-4-14-2-1-3-15(14)8-16)6-7-20(21)18-10-22(30)26(23(31)11-18)28(35,36)37-19-12-24(32)27(34)25(33)13-19/h4-13H,1-3H2.

What are the key properties of 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene?

5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene has a molecular weight of 520.42 g/mol, XLogP of 8.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]-2,3-dihydro-1H-indene is sourced from PubChem (CID 118687154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).