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

C21H11F11N2O2 — CID 18692065

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

3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline (PubChem CID 18692065) has the molecular formula C21H11F11N2O2 and a molecular weight of 532.31 g/mol. Its IUPAC name is 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline.

Molecular Properties

• Compound Name: 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
• PubChem CID: 18692065
• Molecular Formula: C21H11F11N2O2
• Molecular Weight: 532.31 g/mol
• Exact Mass: 532.06
• IUPAC Name: 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline
• SMILES: Nc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(C(F)(F)F)c3)c2F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C21H11F11N2O2/c22-14-7-15(35-12-3-8(19(24,25)26)1-10(33)5-12)17(23)18(16(14)21(30,31)32)36-13-4-9(20(27,28)29)2-11(34)6-13/h1-7H,33-34H2
• InChIKey: UQOVIRNWROJQLU-UHFFFAOYSA-N
• XLogP: 7.77
• 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	532.31
LogP ≤ 5	7.77
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-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline?

The IUPAC name of 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline (CID 18692065) is 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline.

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

The canonical SMILES for 3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline is Nc1cc(Oc2cc(F)c(C(F)(F)F)c(Oc3cc(N)cc(C(F)(F)F)c3)c2F)cc(C(F)(F)F)c1.

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

The InChIKey is UQOVIRNWROJQLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11F11N2O2/c22-14-7-15(35-12-3-8(19(24,25)26)1-10(33)5-12)17(23)18(16(14)21(30,31)32)36-13-4-9(20(27,28)29)2-11(34)6-13/h1-7H,33-34H2.

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

3-[3-[3-amino-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline has a molecular weight of 532.31 g/mol, XLogP of 7.77, 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-5-(trifluoromethyl)phenoxy]-2,5-difluoro-4-(trifluoromethyl)phenoxy]-5-(trifluoromethyl)aniline is sourced from PubChem (CID 18692065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).