3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene

C26H15F9O — CID 118900691

About 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene

3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene (PubChem CID 118900691) has the molecular formula C26H15F9O and a molecular weight of 514.39 g/mol. Its IUPAC name is 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene.

Molecular Properties

• Compound Name: 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
• PubChem CID: 118900691
• Molecular Formula: C26H15F9O
• Molecular Weight: 514.39 g/mol
• Exact Mass: 514.10
• IUPAC Name: 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene
• SMILES: CCCc1ccc2cc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c(F)c2c1F
• InChI: InChI=1S/C26H15F9O/c1-2-3-12-4-5-13-8-17(23(31)25(33)21(13)22(12)30)26(34,35)36-15-6-7-16(18(27)11-15)14-9-19(28)24(32)20(29)10-14/h4-11H,2-3H2,1H3
• InChIKey: GLEPCBCZFJKVGW-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.39
LogP ≤ 5	8.56
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 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene?

The IUPAC name of 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene (CID 118900691) is 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene.

What is the SMILES notation for 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene?

The canonical SMILES for 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene is CCCc1ccc2cc(C(F)(F)Oc3ccc(-c4cc(F)c(F)c(F)c4)c(F)c3)c(F)c(F)c2c1F.

What is the InChIKey of 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene?

The InChIKey is GLEPCBCZFJKVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15F9O/c1-2-3-12-4-5-13-8-17(23(31)25(33)21(13)22(12)30)26(34,35)36-15-6-7-16(18(27)11-15)14-9-19(28)24(32)20(29)10-14/h4-11H,2-3H2,1H3.

What are the key properties of 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene?

3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene has a molecular weight of 514.39 g/mol, XLogP of 8.56, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[difluoro-[3-fluoro-4-(3,4,5-trifluorophenyl)phenoxy]methyl]-1,2,8-trifluoro-7-propylnaphthalene is sourced from PubChem (CID 118900691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).