2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide

C20H29BF3NO3 — CID 132937327

About 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide

2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide (PubChem CID 132937327) has the molecular formula C20H29BF3NO3 and a molecular weight of 399.26 g/mol. Its IUPAC name is 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
• PubChem CID: 132937327
• Molecular Formula: C20H29BF3NO3
• Molecular Weight: 399.26 g/mol
• Exact Mass: 399.22
• IUPAC Name: 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide
• SMILES: CCC(CC)(CB1OC(C)(C)C(C)(C)O1)C(=O)Nc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C20H29BF3NO3/c1-7-19(8-2,13-21-27-17(3,4)18(5,6)28-21)16(26)25-15-11-9-14(10-12-15)20(22,23)24/h9-12H,7-8,13H2,1-6H3,(H,25,26)
• InChIKey: IAZQJNWZYMINRN-UHFFFAOYSA-N
• XLogP: 5.54
• TPSA: 47.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	399.26
LogP ≤ 5	5.54
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 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?

The IUPAC name of 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide (CID 132937327) is 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide.

What is the SMILES notation for 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?

The canonical SMILES for 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide is CCC(CC)(CB1OC(C)(C)C(C)(C)O1)C(=O)Nc1ccc(C(F)(F)F)cc1.

What is the InChIKey of 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?

The InChIKey is IAZQJNWZYMINRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BF3NO3/c1-7-19(8-2,13-21-27-17(3,4)18(5,6)28-21)16(26)25-15-11-9-14(10-12-15)20(22,23)24/h9-12H,7-8,13H2,1-6H3,(H,25,26).

What are the key properties of 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide?

2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide has a molecular weight of 399.26 g/mol, XLogP of 5.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethyl-2-[(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methyl]-N-[4-(trifluoromethyl)phenyl]butanamide is sourced from PubChem (CID 132937327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).