5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline

C21H5F17N2O2 — CID 139795392

About 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline

5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline (PubChem CID 139795392) has the molecular formula C21H5F17N2O2 and a molecular weight of 640.25 g/mol. Its IUPAC name is 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline
• PubChem CID: 139795392
• Molecular Formula: C21H5F17N2O2
• Molecular Weight: 640.25 g/mol
• Exact Mass: 640.01
• IUPAC Name: 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline
• SMILES: Nc1c(F)c(F)c(F)c(Oc2cc(Oc3c(F)c(F)c(F)c(N)c3C(F)(F)F)c(C(F)(F)F)c(F)c2F)c1C(F)(F)F
• InChI: InChI=1S/C21H5F17N2O2/c22-7-3(42-18-6(21(36,37)38)16(40)12(27)10(25)14(18)29)1-2(4(8(7)23)19(30,31)32)41-17-5(20(33,34)35)15(39)11(26)9(24)13(17)28/h1H,39-40H2
• InChIKey: RWUPHPQNODQMGU-UHFFFAOYSA-N
• XLogP: 8.60
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.25
LogP ≤ 5	8.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline?

The IUPAC name of 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline (CID 139795392) is 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline.

What is the SMILES notation for 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline?

The canonical SMILES for 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline is Nc1c(F)c(F)c(F)c(Oc2cc(Oc3c(F)c(F)c(F)c(N)c3C(F)(F)F)c(C(F)(F)F)c(F)c2F)c1C(F)(F)F.

What is the InChIKey of 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline?

The InChIKey is RWUPHPQNODQMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H5F17N2O2/c22-7-3(42-18-6(21(36,37)38)16(40)12(27)10(25)14(18)29)1-2(4(8(7)23)19(30,31)32)41-17-5(20(33,34)35)15(39)11(26)9(24)13(17)28/h1H,39-40H2.

What are the key properties of 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline?

5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline has a molecular weight of 640.25 g/mol, XLogP of 8.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-amino-2,3,4-trifluoro-6-(trifluoromethyl)phenoxy]-3,4-difluoro-2-(trifluoromethyl)phenoxy]-2,3,4-trifluoro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 139795392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).