ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate

C16H20BF3O4 — CID 155731398

IUPACethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BF3O4/c1-6-22-13(21)11-9-10(16(18,19)20)7-8-12(11)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3
InChIKeyFTZZFCUSOHWPMY-UHFFFAOYSA-N
MW344.14 g/mol
LogP3.18
Rot. Bonds3

About ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate

ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate (PubChem CID 155731398) has the molecular formula C16H20BF3O4 and a molecular weight of 344.14 g/mol. Its IUPAC name is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate.

Molecular Properties

Compound Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
PubChem CID155731398
Molecular FormulaC16H20BF3O4
Molecular Weight344.14 g/mol
Exact Mass344.14
IUPAC Nameethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
SMILESCCOC(=O)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C16H20BF3O4/c1-6-22-13(21)11-9-10(16(18,19)20)7-8-12(11)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3
InChIKeyFTZZFCUSOHWPMY-UHFFFAOYSA-N
XLogP3.18
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.14
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate?
The IUPAC name of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate (CID 155731398) is ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate.
What is the SMILES notation for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate?
The canonical SMILES for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate is CCOC(=O)c1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate?
The InChIKey is FTZZFCUSOHWPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BF3O4/c1-6-22-13(21)11-9-10(16(18,19)20)7-8-12(11)17-23-14(2,3)15(4,5)24-17/h7-9H,6H2,1-5H3.
What are the key properties of ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate?
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate has a molecular weight of 344.14 g/mol, XLogP of 3.18, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate is sourced from PubChem (CID 155731398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).