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

C18H26BF3N2O3 — CID 66607138

IUPAC1-ethyl-3-methyl-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)NC
InChIInChI=1S/C18H26BF3N2O3/c1-7-24(15(25)23-6)11-12-10-13(18(20,21)22)8-9-14(12)19-26-16(2,3)17(4,5)27-19/h8-10H,7,11H2,1-6H3,(H,23,25)
InChIKeyGBUCNZOWTRTDKY-UHFFFAOYSA-N
MW386.22 g/mol
LogP3.17
Rot. Bonds4

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

1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 66607138) has the molecular formula C18H26BF3N2O3 and a molecular weight of 386.22 g/mol. Its IUPAC name is 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID66607138
Molecular FormulaC18H26BF3N2O3
Molecular Weight386.22 g/mol
Exact Mass386.20
IUPAC Name1-ethyl-3-methyl-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)NC
InChIInChI=1S/C18H26BF3N2O3/c1-7-24(15(25)23-6)11-12-10-13(18(20,21)22)8-9-14(12)19-26-16(2,3)17(4,5)27-19/h8-10H,7,11H2,1-6H3,(H,23,25)
InChIKeyGBUCNZOWTRTDKY-UHFFFAOYSA-N
XLogP3.17
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.22
LogP ≤ 53.17
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 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The IUPAC name of 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (CID 66607138) is 1-ethyl-3-methyl-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-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The canonical SMILES for 1-ethyl-3-methyl-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)NC.
What is the InChIKey of 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is GBUCNZOWTRTDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BF3N2O3/c1-7-24(15(25)23-6)11-12-10-13(18(20,21)22)8-9-14(12)19-26-16(2,3)17(4,5)27-19/h8-10H,7,11H2,1-6H3,(H,23,25).
What are the key properties of 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 386.22 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 66607138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).