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

C17H21BClF3O4 — CID 170816247

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

methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (PubChem CID 170816247) has the molecular formula C17H21BClF3O4 and a molecular weight of 392.61 g/mol. Its IUPAC name is methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

Molecular Properties

• Compound Name: methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• PubChem CID: 170816247
• Molecular Formula: C17H21BClF3O4
• Molecular Weight: 392.61 g/mol
• Exact Mass: 392.12
• IUPAC Name: methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate
• SMILES: COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)c(Cl)c1
• InChI: InChI=1S/C17H21BClF3O4/c1-15(2)16(3,4)26-18(25-15)12(9-14(23)24-5)10-6-7-11(13(19)8-10)17(20,21)22/h6-8,12H,9H2,1-5H3
• InChIKey: LUEIDHXGLFBUIP-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	392.61
LogP ≤ 5	4.64
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 methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate?

The IUPAC name of methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate (CID 170816247) is methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate.

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

The canonical SMILES for methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is COC(=O)CC(B1OC(C)(C)C(C)(C)O1)c1ccc(C(F)(F)F)c(Cl)c1.

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

The InChIKey is LUEIDHXGLFBUIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BClF3O4/c1-15(2)16(3,4)26-18(25-15)12(9-14(23)24-5)10-6-7-11(13(19)8-10)17(20,21)22/h6-8,12H,9H2,1-5H3.

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

methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate has a molecular weight of 392.61 g/mol, XLogP of 4.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[3-chloro-4-(trifluoromethyl)phenyl]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propanoate is sourced from PubChem (CID 170816247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).