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

C17H24BF3N2O3 — CID 143845422

IUPAC1-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(N)=O
InChIInChI=1S/C17H24BF3N2O3/c1-6-23(14(22)24)10-11-9-12(17(19,20)21)7-8-13(11)18-25-15(2,3)16(4,5)26-18/h7-9H,6,10H2,1-5H3,(H2,22,24)
InChIKeyVHNXTBBGDJOUBH-UHFFFAOYSA-N
MW372.20 g/mol
LogP2.91
Rot. Bonds4

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

1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 143845422) has the molecular formula C17H24BF3N2O3 and a molecular weight of 372.20 g/mol. Its IUPAC name is 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID143845422
Molecular FormulaC17H24BF3N2O3
Molecular Weight372.20 g/mol
Exact Mass372.18
IUPAC Name1-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(N)=O
InChIInChI=1S/C17H24BF3N2O3/c1-6-23(14(22)24)10-11-9-12(17(19,20)21)7-8-13(11)18-25-15(2,3)16(4,5)26-18/h7-9H,6,10H2,1-5H3,(H2,22,24)
InChIKeyVHNXTBBGDJOUBH-UHFFFAOYSA-N
XLogP2.91
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (CID 143845422) is 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 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 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(N)=O.
What is the InChIKey of 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is VHNXTBBGDJOUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BF3N2O3/c1-6-23(14(22)24)10-11-9-12(17(19,20)21)7-8-13(11)18-25-15(2,3)16(4,5)26-18/h7-9H,6,10H2,1-5H3,(H2,22,24).
What are the key properties of 1-ethyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
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 372.20 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143845422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).