4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

C63H37F6NO12 — CID 167647753

About 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione

4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (PubChem CID 167647753) has the molecular formula C63H37F6NO12 and a molecular weight of 1113.97 g/mol. Its IUPAC name is 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

Molecular Properties

• Compound Name: 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
• PubChem CID: 167647753
• Molecular Formula: C63H37F6NO12
• Molecular Weight: 1113.97 g/mol
• Exact Mass: 1113.22
• IUPAC Name: 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione
• SMILES: CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Cc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C)c1.O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)c4ccccc4-c4ccccc43)ccc21
• InChI: InChI=1S/C29H14O6.C19H9F3O6.C15H14F3N/c30-25-19-11-9-15(13-21(19)27(32)34-25)29(16-10-12-20-22(14-16)28(33)35-26(20)31)23-7-3-1-5-17(23)18-6-2-4-8-24(18)29;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-9-3-5-12(10(2)7-9)13-6-4-11(19)8-14(13)15(16,17)18/h1-14H;2-7H,1H3;3-8H,19H2,1-2H3
• InChIKey: QCXHYQADBUNZSF-UHFFFAOYSA-N
• XLogP: 12.42
• TPSA: 199.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.97
LogP ≤ 5	12.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The IUPAC name of 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione (CID 167647753) is 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione.

What is the SMILES notation for 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The canonical SMILES for 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.Cc1ccc(-c2ccc(N)cc2C(F)(F)F)c(C)c1.O=C1OC(=O)c2cc(C3(c4ccc5c(c4)C(=O)OC5=O)c4ccccc4-c4ccccc43)ccc21.

What is the InChIKey of 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

The InChIKey is QCXHYQADBUNZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H14O6.C19H9F3O6.C15H14F3N/c30-25-19-11-9-15(13-21(19)27(32)34-25)29(16-10-12-20-22(14-16)28(33)35-26(20)31)23-7-3-1-5-17(23)18-6-2-4-8-24(18)29;1-18(19(20,21)22,8-2-4-10-12(6-8)16(25)27-14(10)23)9-3-5-11-13(7-9)17(26)28-15(11)24;1-9-3-5-12(10(2)7-9)13-6-4-11(19)8-14(13)15(16,17)18/h1-14H;2-7H,1H3;3-8H,19H2,1-2H3.

What are the key properties of 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione?

4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione has a molecular weight of 1113.97 g/mol, XLogP of 12.42, 5 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dimethylphenyl)-3-(trifluoromethyl)aniline;5-[9-(1,3-dioxo-2-benzofuran-5-yl)fluoren-9-yl]-2-benzofuran-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione is sourced from PubChem (CID 167647753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).