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

C21H9F13N2O2 — CID 18692050

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

5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline (PubChem CID 18692050) has the molecular formula C21H9F13N2O2 and a molecular weight of 568.29 g/mol. Its IUPAC name is 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
• PubChem CID: 18692050
• Molecular Formula: C21H9F13N2O2
• Molecular Weight: 568.29 g/mol
• Exact Mass: 568.05
• IUPAC Name: 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline
• SMILES: Nc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)c(C(F)(F)F)c(F)c3)c2F)cc(F)c1C(F)(F)F
• InChI: InChI=1S/C21H9F13N2O2/c22-8-1-6(3-11(35)14(8)19(26,27)28)37-13-5-10(24)16(21(32,33)34)18(17(13)25)38-7-2-9(23)15(12(36)4-7)20(29,30)31/h1-5H,35-36H2
• InChIKey: QMZOSYKLNQSRSI-UHFFFAOYSA-N
• XLogP: 8.05
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.29
LogP ≤ 5	8.05
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 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline?

The IUPAC name of 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline (CID 18692050) is 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline.

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

The canonical SMILES for 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline is Nc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)c(C(F)(F)F)c(F)c3)c2F)cc(F)c1C(F)(F)F.

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

The InChIKey is QMZOSYKLNQSRSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H9F13N2O2/c22-8-1-6(3-11(35)14(8)19(26,27)28)37-13-5-10(24)16(21(32,33)34)18(17(13)25)38-7-2-9(23)15(12(36)4-7)20(29,30)31/h1-5H,35-36H2.

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

5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline has a molecular weight of 568.29 g/mol, XLogP of 8.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[3-amino-5-fluoro-4-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-3-fluoro-2-(trifluoromethyl)aniline is sourced from PubChem (CID 18692050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).