4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline

C28H22F6N2O2 — CID 57004671

About 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline (PubChem CID 57004671) has the molecular formula C28H22F6N2O2 and a molecular weight of 532.48 g/mol. Its IUPAC name is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline.

Molecular Properties

• Compound Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
• PubChem CID: 57004671
• Molecular Formula: C28H22F6N2O2
• Molecular Weight: 532.48 g/mol
• Exact Mass: 532.16
• IUPAC Name: 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline
• SMILES: Cc1cc(N)ccc1Oc1ccc(C(c2ccc(Oc3ccc(N)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1
• InChI: InChI=1S/C28H22F6N2O2/c1-17-16-21(36)8-15-25(17)38-24-11-4-19(5-12-24)26(27(29,30)31,28(32,33)34)18-2-9-22(10-3-18)37-23-13-6-20(35)7-14-23/h2-16H,35-36H2,1H3
• InChIKey: RXRMPRIBUBAHRM-UHFFFAOYSA-N
• XLogP: 8.15
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.48
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline (CID 57004671) is 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline.

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

The canonical SMILES for 4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline is Cc1cc(N)ccc1Oc1ccc(C(c2ccc(Oc3ccc(N)cc3)cc2)(C(F)(F)F)C(F)(F)F)cc1.

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

The InChIKey is RXRMPRIBUBAHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F6N2O2/c1-17-16-21(36)8-15-25(17)38-24-11-4-19(5-12-24)26(27(29,30)31,28(32,33)34)18-2-9-22(10-3-18)37-23-13-6-20(35)7-14-23/h2-16H,35-36H2,1H3.

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

4-[4-[2-[4-(4-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline has a molecular weight of 532.48 g/mol, XLogP of 8.15, 6 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-aminophenoxy)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-methylaniline is sourced from PubChem (CID 57004671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).