3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline

C20H8F12N2O2 — CID 18692281

About 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline

3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline (PubChem CID 18692281) has the molecular formula C20H8F12N2O2 and a molecular weight of 536.27 g/mol. Its IUPAC name is 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline.

Molecular Properties

• Compound Name: 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
• PubChem CID: 18692281
• Molecular Formula: C20H8F12N2O2
• Molecular Weight: 536.27 g/mol
• Exact Mass: 536.04
• IUPAC Name: 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline
• SMILES: Nc1c(F)ccc(Oc2c(F)c(Oc3ccc(F)c(N)c3F)c(C(F)(F)F)c(F)c2C(F)(F)F)c1F
• InChI: InChI=1S/C20H8F12N2O2/c21-5-1-3-7(11(23)15(5)33)35-17-9(19(27,28)29)13(25)10(20(30,31)32)18(14(17)26)36-8-4-2-6(22)16(34)12(8)24/h1-4H,33-34H2
• InChIKey: IMUXAFDAFSOIBK-UHFFFAOYSA-N
• XLogP: 7.31
• TPSA: 70.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.27
LogP ≤ 5	7.31
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-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline?

The IUPAC name of 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline (CID 18692281) is 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline.

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

The canonical SMILES for 3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline is Nc1c(F)ccc(Oc2c(F)c(Oc3ccc(F)c(N)c3F)c(C(F)(F)F)c(F)c2C(F)(F)F)c1F.

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

The InChIKey is IMUXAFDAFSOIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F12N2O2/c21-5-1-3-7(11(23)15(5)33)35-17-9(19(27,28)29)13(25)10(20(30,31)32)18(14(17)26)36-8-4-2-6(22)16(34)12(8)24/h1-4H,33-34H2.

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

3-[3-(3-amino-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline has a molecular weight of 536.27 g/mol, XLogP of 7.31, 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-2,4-difluorophenoxy)-2,5-difluoro-4,6-bis(trifluoromethyl)phenoxy]-2,6-difluoroaniline is sourced from PubChem (CID 18692281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).