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

C24H29BF3NO4 — CID 166493154

IUPACethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1CC
InChIInChI=1S/C24H29BF3NO4/c1-7-15-13-16(9-11-18(15)21(30)31-8-2)29-17-10-12-19(24(26,27)28)20(14-17)25-32-22(3,4)23(5,6)33-25/h9-14,29H,7-8H2,1-6H3
InChIKeyUMZRREHVQUDFSH-UHFFFAOYSA-N
MW463.31 g/mol
LogP5.49
Rot. Bonds6

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

ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate (PubChem CID 166493154) has the molecular formula C24H29BF3NO4 and a molecular weight of 463.31 g/mol. Its IUPAC name is ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate.

Molecular Properties

Compound Nameethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate
PubChem CID166493154
Molecular FormulaC24H29BF3NO4
Molecular Weight463.31 g/mol
Exact Mass463.21
IUPAC Nameethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate
SMILESCCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1CC
InChIInChI=1S/C24H29BF3NO4/c1-7-15-13-16(9-11-18(15)21(30)31-8-2)29-17-10-12-19(24(26,27)28)20(14-17)25-32-22(3,4)23(5,6)33-25/h9-14,29H,7-8H2,1-6H3
InChIKeyUMZRREHVQUDFSH-UHFFFAOYSA-N
XLogP5.49
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.31
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate?
The IUPAC name of ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate (CID 166493154) is ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate.
What is the SMILES notation for ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate?
The canonical SMILES for ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate is CCOC(=O)c1ccc(Nc2ccc(C(F)(F)F)c(B3OC(C)(C)C(C)(C)O3)c2)cc1CC.
What is the InChIKey of ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate?
The InChIKey is UMZRREHVQUDFSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BF3NO4/c1-7-15-13-16(9-11-18(15)21(30)31-8-2)29-17-10-12-19(24(26,27)28)20(14-17)25-32-22(3,4)23(5,6)33-25/h9-14,29H,7-8H2,1-6H3.
What are the key properties of ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate?
ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate has a molecular weight of 463.31 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-ethyl-4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-4-(trifluoromethyl)anilino]benzoate is sourced from PubChem (CID 166493154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).