3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

C23H26BF3N2O3 — CID 88979122

About 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea

3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (PubChem CID 88979122) has the molecular formula C23H26BF3N2O3 and a molecular weight of 446.28 g/mol. Its IUPAC name is 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

Molecular Properties

• Compound Name: 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
• PubChem CID: 88979122
• Molecular Formula: C23H26BF3N2O3
• Molecular Weight: 446.28 g/mol
• Exact Mass: 446.20
• IUPAC Name: 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea
• SMILES: C=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NCc2ccccc2)OC1(C)C
• InChI: InChI=1S/C23H26BF3N2O3/c1-5-29(21(30)28-14-17-9-7-6-8-10-17)15-18-13-19(23(25,26)27)11-12-20(18)24-31-16(2)22(3,4)32-24/h6-13H,2,5,14-15H2,1,3-4H3,(H,28,30)
• InChIKey: WOXVVHHMAKPAER-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 50.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.28
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The IUPAC name of 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea (CID 88979122) is 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea.

What is the SMILES notation for 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The canonical SMILES for 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is C=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NCc2ccccc2)OC1(C)C.

What is the InChIKey of 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

The InChIKey is WOXVVHHMAKPAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BF3N2O3/c1-5-29(21(30)28-14-17-9-7-6-8-10-17)15-18-13-19(23(25,26)27)11-12-20(18)24-31-16(2)22(3,4)32-24/h6-13H,2,5,14-15H2,1,3-4H3,(H,28,30).

What are the key properties of 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea?

3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea has a molecular weight of 446.28 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-benzyl-1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethylurea is sourced from PubChem (CID 88979122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).