2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline

C29H18F12N2O2 — CID 87916385

About 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline

2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline (PubChem CID 87916385) has the molecular formula C29H18F12N2O2 and a molecular weight of 654.45 g/mol. Its IUPAC name is 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline
• PubChem CID: 87916385
• Molecular Formula: C29H18F12N2O2
• Molecular Weight: 654.45 g/mol
• Exact Mass: 654.12
• IUPAC Name: 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline
• SMILES: Nc1c(Oc2ccccc2C(F)(c2ccccc2Oc2cccc(C(F)(F)F)c2N)C(F)(F)C(F)(F)F)cccc1C(F)(F)F
• InChI: InChI=1S/C29H18F12N2O2/c30-25(28(37,38)29(39,40)41,15-7-1-3-11-19(15)44-21-13-5-9-17(23(21)42)26(31,32)33)16-8-2-4-12-20(16)45-22-14-6-10-18(24(22)43)27(34,35)36/h1-14H,42-43H2
• InChIKey: WGPKRHFPXNFHKH-UHFFFAOYSA-N
• XLogP: 9.88
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• 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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline?

The IUPAC name of 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline (CID 87916385) is 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline.

What is the SMILES notation for 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline?

The canonical SMILES for 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline is Nc1c(Oc2ccccc2C(F)(c2ccccc2Oc2cccc(C(F)(F)F)c2N)C(F)(F)C(F)(F)F)cccc1C(F)(F)F.

What is the InChIKey of 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline?

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

What are the key properties of 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline?

2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline has a molecular weight of 654.45 g/mol, XLogP of 9.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[2-[2-amino-3-(trifluoromethyl)phenoxy]phenyl]-1,2,2,3,3,3-hexafluoropropyl]phenoxy]-6-(trifluoromethyl)aniline is sourced from PubChem (CID 87916385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).