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

C29H18F12N2O2 — CID 18793542

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

4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline (PubChem CID 18793542) has the molecular formula C29H18F12N2O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
• PubChem CID: 18793542
• Molecular Formula: C29H18F12N2O2
• Molecular Weight: 654.45 g/mol
• Exact Mass: 654.12
• IUPAC Name: 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline
• SMILES: Nc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(N)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1
• InChI: InChI=1S/C29H18F12N2O2/c30-26(31,32)19-13-15(42)9-11-23(19)44-21-7-3-1-5-17(21)25(28(36,37)38,29(39,40)41)18-6-2-4-8-22(18)45-24-12-10-16(43)14-20(24)27(33,34)35/h1-14H,42-43H2
• InChIKey: BOSJXBHVGYQFMG-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.45
LogP ≤ 5	9.88
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-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline?

The IUPAC name of 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline (CID 18793542) is 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline.

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

The canonical SMILES for 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline is Nc1ccc(Oc2ccccc2C(c2ccccc2Oc2ccc(N)cc2C(F)(F)F)(C(F)(F)F)C(F)(F)F)c(C(F)(F)F)c1.

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

The InChIKey is BOSJXBHVGYQFMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18F12N2O2/c30-26(31,32)19-13-15(42)9-11-23(19)44-21-7-3-1-5-17(21)25(28(36,37)38,29(39,40)41)18-6-2-4-8-22(18)45-24-12-10-16(43)14-20(24)27(33,34)35/h1-14H,42-43H2.

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

4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline has a molecular weight of 654.45 g/mol, XLogP of 9.88, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[2-[2-[4-amino-2-(trifluoromethyl)phenoxy]phenyl]-1,1,1,3,3,3-hexafluoropropan-2-yl]phenoxy]-3-(trifluoromethyl)aniline is sourced from PubChem (CID 18793542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).