ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

C18H23BF4O4 — CID 170816848

About ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate

ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816848) has the molecular formula C18H23BF4O4 and a molecular weight of 390.18 g/mol. Its IUPAC name is ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

• Compound Name: ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• PubChem CID: 170816848
• Molecular Formula: C18H23BF4O4
• Molecular Weight: 390.18 g/mol
• Exact Mass: 390.16
• IUPAC Name: ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• SMILES: CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1F
• InChI: InChI=1S/C18H23BF4O4/c1-6-25-15(24)10-13(19-26-16(2,3)17(4,5)27-19)12-8-7-11(9-14(12)20)18(21,22)23/h7-9,13H,6,10H2,1-5H3
• InChIKey: AUVZYZMMICYQBY-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.18
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The IUPAC name of ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816848) is ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

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

The canonical SMILES for ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is CCOC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)cc1F.

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

The InChIKey is AUVZYZMMICYQBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BF4O4/c1-6-25-15(24)10-13(19-26-16(2,3)17(4,5)27-19)12-8-7-11(9-14(12)20)18(21,22)23/h7-9,13H,6,10H2,1-5H3.

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

ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 390.18 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[2-fluoro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).