4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline

C31H22F12N2O2 — CID 88508448

About 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline

4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline (PubChem CID 88508448) has the molecular formula C31H22F12N2O2 and a molecular weight of 682.50 g/mol. Its IUPAC name is 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline
• PubChem CID: 88508448
• Molecular Formula: C31H22F12N2O2
• Molecular Weight: 682.50 g/mol
• Exact Mass: 682.15
• IUPAC Name: 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline
• SMILES: Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4CC(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(CC(F)(F)F)c1
• InChI: InChI=1S/C31H22F12N2O2/c32-27(33,34)15-17-13-21(44)5-11-25(17)46-23-7-1-19(2-8-23)29(30(38,39)40,31(41,42)43)20-3-9-24(10-4-20)47-26-12-6-22(45)14-18(26)16-28(35,36)37/h1-14H,15-16,44-45H2
• InChIKey: GELFIISEYBKMSF-UHFFFAOYSA-N
• XLogP: 10.06
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.50
LogP ≤ 5	10.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline?

The IUPAC name of 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline (CID 88508448) is 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline.

What is the SMILES notation for 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline?

The canonical SMILES for 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline is Nc1ccc(Oc2ccc(C(c3ccc(Oc4ccc(N)cc4CC(F)(F)F)cc3)(C(F)(F)F)C(F)(F)F)cc2)c(CC(F)(F)F)c1.

What is the InChIKey of 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline?

The InChIKey is GELFIISEYBKMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F12N2O2/c32-27(33,34)15-17-13-21(44)5-11-25(17)46-23-7-1-19(2-8-23)29(30(38,39)40,31(41,42)43)20-3-9-24(10-4-20)47-26-12-6-22(45)14-18(26)16-28(35,36)37/h1-14H,15-16,44-45H2.

What are the key properties of 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline?

4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline has a molecular weight of 682.50 g/mol, XLogP of 10.06, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[4-[4-amino-2-(2,2,2-trifluoroethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(2,2,2-trifluoroethyl)aniline is sourced from PubChem (CID 88508448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).