1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene

C26H20F10O — CID 59850430

About 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene

1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene (PubChem CID 59850430) has the molecular formula C26H20F10O and a molecular weight of 538.43 g/mol. Its IUPAC name is 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene.

Molecular Properties

• Compound Name: 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene
• PubChem CID: 59850430
• Molecular Formula: C26H20F10O
• Molecular Weight: 538.43 g/mol
• Exact Mass: 538.14
• IUPAC Name: 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene
• SMILES: CCC(C)c1c(F)c(F)c(Oc2ccc(C(c3ccc(C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1F
• InChI: InChI=1S/C26H20F10O/c1-4-14(3)18-19(27)21(29)23(22(30)20(18)28)37-17-11-9-16(10-12-17)24(25(31,32)33,26(34,35)36)15-7-5-13(2)6-8-15/h5-12,14H,4H2,1-3H3
• InChIKey: ULSFJRHSDIZVOP-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 9.23 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.43
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene?

The IUPAC name of 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene (CID 59850430) is 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene.

What is the SMILES notation for 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene?

The canonical SMILES for 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene is CCC(C)c1c(F)c(F)c(Oc2ccc(C(c3ccc(C)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(F)c1F.

What is the InChIKey of 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene?

The InChIKey is ULSFJRHSDIZVOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F10O/c1-4-14(3)18-19(27)21(29)23(22(30)20(18)28)37-17-11-9-16(10-12-17)24(25(31,32)33,26(34,35)36)15-7-5-13(2)6-8-15/h5-12,14H,4H2,1-3H3.

What are the key properties of 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene?

1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene has a molecular weight of 538.43 g/mol, XLogP of 9.27, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butan-2-yl-2,3,5,6-tetrafluoro-4-[4-[1,1,1,3,3,3-hexafluoro-2-(4-methylphenyl)propan-2-yl]phenoxy]benzene is sourced from PubChem (CID 59850430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).