[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate

C31H14F12N2O4 — CID 139646310

About [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate

[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate (PubChem CID 139646310) has the molecular formula C31H14F12N2O4 and a molecular weight of 706.44 g/mol. Its IUPAC name is [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate.

Molecular Properties

• Compound Name: [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate
• PubChem CID: 139646310
• Molecular Formula: C31H14F12N2O4
• Molecular Weight: 706.44 g/mol
• Exact Mass: 706.08
• IUPAC Name: [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate
• SMILES: N#COc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(OC#N)c(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)F
• InChI: InChI=1S/C31H14F12N2O4/c32-28(33,34)23-13-21(9-11-25(23)46-15-44)48-19-5-1-17(2-6-19)27(30(38,39)40,31(41,42)43)18-3-7-20(8-4-18)49-22-10-12-26(47-16-45)24(14-22)29(35,36)37/h1-14H
• InChIKey: WVVSELBAMYQGLP-UHFFFAOYSA-N
• XLogP: 10.44
• TPSA: 84.50 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.44
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate?

The IUPAC name of [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate (CID 139646310) is [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate.

What is the SMILES notation for [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate?

The canonical SMILES for [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate is N#COc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(OC#N)c(C(F)(F)F)c4)cc3)(C(F)(F)F)C(F)(F)F)cc2)cc1C(F)(F)F.

What is the InChIKey of [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate?

The InChIKey is WVVSELBAMYQGLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H14F12N2O4/c32-28(33,34)23-13-21(9-11-25(23)46-15-44)48-19-5-1-17(2-6-19)27(30(38,39)40,31(41,42)43)18-3-7-20(8-4-18)49-22-10-12-26(47-16-45)24(14-22)29(35,36)37/h1-14H.

What are the key properties of [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate?

[4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate has a molecular weight of 706.44 g/mol, XLogP of 10.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[2-[4-[4-cyanato-3-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-2-(trifluoromethyl)phenyl] cyanate is sourced from PubChem (CID 139646310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).