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

C21H8F14N2O2 — CID 18692319

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

3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline (PubChem CID 18692319) has the molecular formula C21H8F14N2O2 and a molecular weight of 586.28 g/mol. Its IUPAC name is 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline
• PubChem CID: 18692319
• Molecular Formula: C21H8F14N2O2
• Molecular Weight: 586.28 g/mol
• Exact Mass: 586.04
• IUPAC Name: 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline
• SMILES: Nc1c(C(F)(F)F)cc(F)c(Oc2cc(F)c(C(F)(F)F)c(Oc3c(F)cc(C(F)(F)F)c(N)c3F)c2)c1F
• InChI: InChI=1S/C21H8F14N2O2/c22-8-1-5(38-17-9(23)3-6(19(27,28)29)15(36)13(17)25)2-11(12(8)21(33,34)35)39-18-10(24)4-7(20(30,31)32)16(37)14(18)26/h1-4H,36-37H2
• InChIKey: NBFLUJRKYGHHNH-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.28
LogP ≤ 5	8.19
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 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline?

The IUPAC name of 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline (CID 18692319) is 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline.

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

The canonical SMILES for 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline is Nc1c(C(F)(F)F)cc(F)c(Oc2cc(F)c(C(F)(F)F)c(Oc3c(F)cc(C(F)(F)F)c(N)c3F)c2)c1F.

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

The InChIKey is NBFLUJRKYGHHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H8F14N2O2/c22-8-1-5(38-17-9(23)3-6(19(27,28)29)15(36)13(17)25)2-11(12(8)21(33,34)35)39-18-10(24)4-7(20(30,31)32)16(37)14(18)26/h1-4H,36-37H2.

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

3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline has a molecular weight of 586.28 g/mol, XLogP of 8.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[3-amino-2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluoro-4-(trifluoromethyl)phenoxy]-2,4-difluoro-6-(trifluoromethyl)aniline is sourced from PubChem (CID 18692319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).