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

C25H15F9O — CID 123207647

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

5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene (PubChem CID 123207647) has the molecular formula C25H15F9O and a molecular weight of 502.38 g/mol. Its IUPAC name is 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene.

Molecular Properties

• Compound Name: 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene
• PubChem CID: 123207647
• Molecular Formula: C25H15F9O
• Molecular Weight: 502.38 g/mol
• Exact Mass: 502.10
• IUPAC Name: 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene
• SMILES: CC1Cc2ccc(C(F)=C(F)c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1
• InChI: InChI=1S/C25H15F9O/c1-11-4-12-2-3-13(6-14(12)5-11)22(30)23(31)15-7-17(26)21(18(27)8-15)25(33,34)35-16-9-19(28)24(32)20(29)10-16/h2-3,6-11H,4-5H2,1H3
• InChIKey: UCYDAJWLPPCKAY-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.38
LogP ≤ 5	8.01
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene (CID 123207647) is 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene.

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

The canonical SMILES for 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene is CC1Cc2ccc(C(F)=C(F)c3cc(F)c(C(F)(F)Oc4cc(F)c(F)c(F)c4)c(F)c3)cc2C1.

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

The InChIKey is UCYDAJWLPPCKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15F9O/c1-11-4-12-2-3-13(6-14(12)5-11)22(30)23(31)15-7-17(26)21(18(27)8-15)25(33,34)35-16-9-19(28)24(32)20(29)10-16/h2-3,6-11H,4-5H2,1H3.

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

5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene has a molecular weight of 502.38 g/mol, XLogP of 8.01, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl]-1,2-difluoroethenyl]-2-methyl-2,3-dihydro-1H-indene is sourced from PubChem (CID 123207647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).