N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide

C20H22BF3N2O5 — CID 123711188

About N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide

N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide (PubChem CID 123711188) has the molecular formula C20H22BF3N2O5 and a molecular weight of 438.21 g/mol. Its IUPAC name is N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide.

Molecular Properties

• Compound Name: N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide
• PubChem CID: 123711188
• Molecular Formula: C20H22BF3N2O5
• Molecular Weight: 438.21 g/mol
• Exact Mass: 438.16
• IUPAC Name: N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide
• SMILES: CC(C)(COc1cc(CN)c2c(c1)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1
• InChI: InChI=1S/C20H22BF3N2O5/c1-19(2,26-18(27)12-3-5-14(6-4-12)31-20(22,23)24)11-29-15-7-13(9-25)16-10-30-21(28)17(16)8-15/h3-8,28H,9-11,25H2,1-2H3,(H,26,27)
• InChIKey: SMADTYSOYNTUQG-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 103.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.21
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide?

The IUPAC name of N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide (CID 123711188) is N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide.

What is the SMILES notation for N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide?

The canonical SMILES for N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide is CC(C)(COc1cc(CN)c2c(c1)B(O)OC2)NC(=O)c1ccc(OC(F)(F)F)cc1.

What is the InChIKey of N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide?

The InChIKey is SMADTYSOYNTUQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BF3N2O5/c1-19(2,26-18(27)12-3-5-14(6-4-12)31-20(22,23)24)11-29-15-7-13(9-25)16-10-30-21(28)17(16)8-15/h3-8,28H,9-11,25H2,1-2H3,(H,26,27).

What are the key properties of N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide?

N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide has a molecular weight of 438.21 g/mol, XLogP of 1.85, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(aminomethyl)-1-hydroxy-3H-2,1-benzoxaborol-6-yl]oxy]-2-methylpropan-2-yl]-4-(trifluoromethoxy)benzamide is sourced from PubChem (CID 123711188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).