3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea

C24H30BF3N2O3 — CID 66607126

IUPAC3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H30BF3N2O3/c1-6-30(21(31)29-15-17-10-8-7-9-11-17)16-18-14-19(24(26,27)28)12-13-20(18)25-32-22(2,3)23(4,5)33-25/h7-14H,6,15-16H2,1-5H3,(H,29,31)
InChIKeyCNVKBXFTUHCQQS-UHFFFAOYSA-N
MW462.32 g/mol
LogP4.74
Rot. Bonds6

About 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea

3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 66607126) has the molecular formula C24H30BF3N2O3 and a molecular weight of 462.32 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID66607126
Molecular FormulaC24H30BF3N2O3
Molecular Weight462.32 g/mol
Exact Mass462.23
IUPAC Name3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H30BF3N2O3/c1-6-30(21(31)29-15-17-10-8-7-9-11-17)16-18-14-19(24(26,27)28)12-13-20(18)25-32-22(2,3)23(4,5)33-25/h7-14H,6,15-16H2,1-5H3,(H,29,31)
InChIKeyCNVKBXFTUHCQQS-UHFFFAOYSA-N
XLogP4.74
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.32
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (CID 66607126) is 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.
What is the SMILES notation for 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is CCN(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is CNVKBXFTUHCQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BF3N2O3/c1-6-30(21(31)29-15-17-10-8-7-9-11-17)16-18-14-19(24(26,27)28)12-13-20(18)25-32-22(2,3)23(4,5)33-25/h7-14H,6,15-16H2,1-5H3,(H,29,31).
What are the key properties of 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 462.32 g/mol, XLogP of 4.74, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 66607126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).