5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine

C46H44F6N4O10 — CID 158801435

About 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine

5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine (PubChem CID 158801435) has the molecular formula C46H44F6N4O10 and a molecular weight of 926.86 g/mol. Its IUPAC name is 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine.

Molecular Properties

• Compound Name: 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine
• PubChem CID: 158801435
• Molecular Formula: C46H44F6N4O10
• Molecular Weight: 926.86 g/mol
• Exact Mass: 926.30
• IUPAC Name: 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine
• SMILES: C.C.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCCCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.NCN
• InChI: InChI=1S/C24H21F3N2O4.C19H9F3O6.CH6N2.2CH4/c1-4-5-10-29-21(32)16-9-7-14(12-18(16)22(29)33)23(2,24(25,26)27)13-6-8-15-17(11-13)20(31)28(3)19(15)30;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;2-1-3;;/h6-9,11-12H,4-5,10H2,1-3H3;2-7H,1H3;1-3H2;2*1H4
• InChIKey: ITNNVBXZWCKILF-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 213.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	926.86
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine?

The IUPAC name of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine (CID 158801435) is 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine.

What is the SMILES notation for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine?

The canonical SMILES for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine is C.C.CC(c1ccc2c(c1)C(=O)OC2=O)(c1ccc2c(c1)C(=O)OC2=O)C(F)(F)F.CCCCN1C(=O)c2ccc(C(C)(c3ccc4c(c3)C(=O)N(C)C4=O)C(F)(F)F)cc2C1=O.NCN.

What is the InChIKey of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine?

The InChIKey is ITNNVBXZWCKILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N2O4.C19H9F3O6.CH6N2.2CH4/c1-4-5-10-29-21(32)16-9-7-14(12-18(16)22(29)33)23(2,24(25,26)27)13-6-8-15-17(11-13)20(31)28(3)19(15)30;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;2-1-3;;/h6-9,11-12H,4-5,10H2,1-3H3;2-7H,1H3;1-3H2;2*1H4.

What are the key properties of 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine?

5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine has a molecular weight of 926.86 g/mol, XLogP of 7.49, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(2-butyl-1,3-dioxoisoindol-5-yl)-1,1,1-trifluoropropan-2-yl]-2-methylisoindole-1,3-dione;5-[2-(1,3-dioxo-2-benzofuran-5-yl)-1,1,1-trifluoropropan-2-yl]-2-benzofuran-1,3-dione;methane;methanediamine is sourced from PubChem (CID 158801435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).