4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

C33H16F12N2O6 — CID 145429893

About 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione

4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 145429893) has the molecular formula C33H16F12N2O6 and a molecular weight of 764.48 g/mol. Its IUPAC name is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 145429893
• Molecular Formula: C33H16F12N2O6
• Molecular Weight: 764.48 g/mol
• Exact Mass: 764.08
• IUPAC Name: 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione
• SMILES: Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21
• InChI: InChI=1S/C19H6F6O6.C14H10F6N2/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H;1-6H,21-22H2
• InChIKey: MTFWDDNUHWTUDD-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 138.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.48
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The IUPAC name of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 145429893) is 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The canonical SMILES for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is Nc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C(F)(F)F)c1.O=C1OC(=O)c2cc(C(c3ccc4c(c3)C(=O)OC4=O)(C(F)(F)F)C(F)(F)F)ccc21.

What is the InChIKey of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

The InChIKey is MTFWDDNUHWTUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H6F6O6.C14H10F6N2/c20-18(21,22)17(19(23,24)25,7-1-3-9-11(5-7)15(28)30-13(9)26)8-2-4-10-12(6-8)16(29)31-14(10)27;15-13(16,17)11-5-7(21)1-3-9(11)10-4-2-8(22)6-12(10)14(18,19)20/h1-6H;1-6H,21-22H2.

What are the key properties of 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione?

4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 764.48 g/mol, XLogP of 8.27, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-2-(trifluoromethyl)phenyl]-3-(trifluoromethyl)aniline;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1,3,3,3-hexafluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 145429893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).