2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid

C32H37BFNO4 — CID 87090023

About 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid

2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid (PubChem CID 87090023) has the molecular formula C32H37BFNO4 and a molecular weight of 529.46 g/mol. Its IUPAC name is 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid
• PubChem CID: 87090023
• Molecular Formula: C32H37BFNO4
• Molecular Weight: 529.46 g/mol
• Exact Mass: 529.28
• IUPAC Name: 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)(N=C(c1ccccc1)c1ccccc1)C(=O)O
• InChI: InChI=1S/C32H37BFNO4/c1-29(2,3)32(28(36)37,35-27(22-14-10-8-11-15-22)23-16-12-9-13-17-23)21-24-18-19-25(20-26(24)34)33-38-30(4,5)31(6,7)39-33/h8-20H,21H2,1-7H3,(H,36,37)
• InChIKey: OCKXOKFTUQZYKI-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 68.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.46
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid (CID 87090023) is 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(Cc1ccc(B2OC(C)(C)C(C)(C)O2)cc1F)(N=C(c1ccccc1)c1ccccc1)C(=O)O.

What is the InChIKey of 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid?

The InChIKey is OCKXOKFTUQZYKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37BFNO4/c1-29(2,3)32(28(36)37,35-27(22-14-10-8-11-15-22)23-16-12-9-13-17-23)21-24-18-19-25(20-26(24)34)33-38-30(4,5)31(6,7)39-33/h8-20H,21H2,1-7H3,(H,36,37).

What are the key properties of 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid?

2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid has a molecular weight of 529.46 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(benzhydrylideneamino)-2-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 87090023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).