1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

C24H32BF3N2O3 — CID 143845435

IUPAC1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCCNC(=O)NCc1ccccc1.Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O2.C10H14N2O/c1-9-8-10(14(16,17)18)6-7-11(9)15-19-12(2,3)13(4,5)20-15;1-2-11-10(13)12-8-9-6-4-3-5-7-9/h6-8H,1-5H3;3-7H,2,8H2,1H3,(H2,11,12,13)
InChIKeyLYGNSVKMGLWPFT-UHFFFAOYSA-N
MW464.34 g/mol
LogP4.82
Rot. Bonds4

About 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane

1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (PubChem CID 143845435) has the molecular formula C24H32BF3N2O3 and a molecular weight of 464.34 g/mol. Its IUPAC name is 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
PubChem CID143845435
Molecular FormulaC24H32BF3N2O3
Molecular Weight464.34 g/mol
Exact Mass464.25
IUPAC Name1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
SMILESCCNC(=O)NCc1ccccc1.Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H18BF3O2.C10H14N2O/c1-9-8-10(14(16,17)18)6-7-11(9)15-19-12(2,3)13(4,5)20-15;1-2-11-10(13)12-8-9-6-4-3-5-7-9/h6-8H,1-5H3;3-7H,2,8H2,1H3,(H2,11,12,13)
InChIKeyLYGNSVKMGLWPFT-UHFFFAOYSA-N
XLogP4.82
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.34
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chlorophenyl)methyl]-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
CID 66607574
ethyl 2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)benzoate
CID 155731398
benzyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 162340793
1-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-ethylurea
CID 168874985
triethyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]silane
CID 101476740
N-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)benzamide
CID 138805676
ethane;4,4,5,5-tetramethyl-2-[2-methyl-5-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane
CID 144704237
benzyl cyclopropanecarboxylate;[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methylazanide
CID 158297583
1-benzyl-3-[3-[3-(trifluoromethyl)phenyl]prop-2-ynyl]urea
CID 90553760
tert-butyl N-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]carbamate
CID 56973310
1-benzyl-3-[3,5-bis(trifluoromethyl)phenyl]urea
CID 45112292
1-benzyl-3-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]urea
CID 56765522

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The IUPAC name of 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane (CID 143845435) is 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane.
What is the SMILES notation for 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The canonical SMILES for 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is CCNC(=O)NCc1ccccc1.Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
The InChIKey is LYGNSVKMGLWPFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BF3O2.C10H14N2O/c1-9-8-10(14(16,17)18)6-7-11(9)15-19-12(2,3)13(4,5)20-15;1-2-11-10(13)12-8-9-6-4-3-5-7-9/h6-8H,1-5H3;3-7H,2,8H2,1H3,(H2,11,12,13).
What are the key properties of 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane?
1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane has a molecular weight of 464.34 g/mol, XLogP of 4.82, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethylurea;4,4,5,5-tetramethyl-2-[2-methyl-4-(trifluoromethyl)phenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 143845435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).