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

C24H29BF3IN2O3 — CID 68631924

IUPAC3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(I)N(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H29BF3IN2O3/c1-16(29)31(21(32)30-14-17-9-7-6-8-10-17)15-18-13-19(24(26,27)28)11-12-20(18)25-33-22(2,3)23(4,5)34-25/h6-13,16H,14-15H2,1-5H3,(H,30,32)
InChIKeyLVBFXIIKWLIQAZ-UHFFFAOYSA-N
MW588.22 g/mol
LogP5.50
Rot. Bonds6

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

3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (PubChem CID 68631924) has the molecular formula C24H29BF3IN2O3 and a molecular weight of 588.22 g/mol. Its IUPAC name is 3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea.

Molecular Properties

Compound Name3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
PubChem CID68631924
Molecular FormulaC24H29BF3IN2O3
Molecular Weight588.22 g/mol
Exact Mass588.13
IUPAC Name3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea
SMILESCC(I)N(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1
InChIInChI=1S/C24H29BF3IN2O3/c1-16(29)31(21(32)30-14-17-9-7-6-8-10-17)15-18-13-19(24(26,27)28)11-12-20(18)25-33-22(2,3)23(4,5)34-25/h6-13,16H,14-15H2,1-5H3,(H,30,32)
InChIKeyLVBFXIIKWLIQAZ-UHFFFAOYSA-N
XLogP5.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.22
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-(1-iodoethyl)-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-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea (CID 68631924) is 3-benzyl-1-(1-iodoethyl)-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-(1-iodoethyl)-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-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is CC(I)N(Cc1cc(C(F)(F)F)ccc1B1OC(C)(C)C(C)(C)O1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
The InChIKey is LVBFXIIKWLIQAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BF3IN2O3/c1-16(29)31(21(32)30-14-17-9-7-6-8-10-17)15-18-13-19(24(26,27)28)11-12-20(18)25-33-22(2,3)23(4,5)34-25/h6-13,16H,14-15H2,1-5H3,(H,30,32).
What are the key properties of 3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea?
3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea has a molecular weight of 588.22 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-(1-iodoethyl)-1-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]urea is sourced from PubChem (CID 68631924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).