3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline

C44H38BBrF6N8O2 — CID 157279674

About 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline

3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline (PubChem CID 157279674) has the molecular formula C44H38BBrF6N8O2 and a molecular weight of 915.55 g/mol. Its IUPAC name is 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline.

Molecular Properties

• Compound Name: 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline
• PubChem CID: 157279674
• Molecular Formula: C44H38BBrF6N8O2
• Molecular Weight: 915.55 g/mol
• Exact Mass: 914.23
• IUPAC Name: 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline
• SMILES: CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.Nc1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cccc(Br)c1
• InChI: InChI=1S/C19H19BF3N3O2.C19H13F3N4.C6H6BrN/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;20-19(21,22)17-5-2-6-18(25-17)26-16-10-13(7-8-14(16)11-24-26)12-3-1-4-15(23)9-12;7-5-2-1-3-6(8)4-5/h5-11H,1-4H3;1-11H,23H2;1-4H,8H2
• InChIKey: AZNBDVRODNNYJL-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 131.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.55
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline?

The IUPAC name of 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline (CID 157279674) is 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline.

What is the SMILES notation for 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline?

The canonical SMILES for 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline is CC1(C)OB(c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)OC1(C)C.Nc1cccc(-c2ccc3cnn(-c4cccc(C(F)(F)F)n4)c3c2)c1.Nc1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline?

The InChIKey is AZNBDVRODNNYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BF3N3O2.C19H13F3N4.C6H6BrN/c1-17(2)18(3,4)28-20(27-17)13-9-8-12-11-24-26(14(12)10-13)16-7-5-6-15(25-16)19(21,22)23;20-19(21,22)17-5-2-6-18(25-17)26-16-10-13(7-8-14(16)11-24-26)12-3-1-4-15(23)9-12;7-5-2-1-3-6(8)4-5/h5-11H,1-4H3;1-11H,23H2;1-4H,8H2.

What are the key properties of 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline?

3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline has a molecular weight of 915.55 g/mol, XLogP of 10.46, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline is sourced from PubChem (CID 157279674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).