1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea

C17H22BF3N2O3 — CID 88979159

IUPAC1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
SMILESC=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NC)OC1(C)C
InChIInChI=1S/C17H22BF3N2O3/c1-6-23(15(24)22-5)10-12-9-13(17(19,20)21)7-8-14(12)18-25-11(2)16(3,4)26-18/h7-9H,2,6,10H2,1,3-5H3,(H,22,24)
InChIKeyOIINSUPRHVAWJH-UHFFFAOYSA-N
MW370.18 g/mol
LogP2.90
Rot. Bonds4

About 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea

1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea (PubChem CID 88979159) has the molecular formula C17H22BF3N2O3 and a molecular weight of 370.18 g/mol. Its IUPAC name is 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea.

Molecular Properties

Compound Name1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
PubChem CID88979159
Molecular FormulaC17H22BF3N2O3
Molecular Weight370.18 g/mol
Exact Mass370.17
IUPAC Name1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea
SMILESC=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NC)OC1(C)C
InChIInChI=1S/C17H22BF3N2O3/c1-6-23(15(24)22-5)10-12-9-13(17(19,20)21)7-8-14(12)18-25-11(2)16(3,4)26-18/h7-9H,2,6,10H2,1,3-5H3,(H,22,24)
InChIKeyOIINSUPRHVAWJH-UHFFFAOYSA-N
XLogP2.90
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.18
LogP ≤ 52.90
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-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
The IUPAC name of 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea (CID 88979159) is 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea.
What is the SMILES notation for 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
The canonical SMILES for 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea is C=C1OB(c2ccc(C(F)(F)F)cc2CN(CC)C(=O)NC)OC1(C)C.
What is the InChIKey of 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
The InChIKey is OIINSUPRHVAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BF3N2O3/c1-6-23(15(24)22-5)10-12-9-13(17(19,20)21)7-8-14(12)18-25-11(2)16(3,4)26-18/h7-9H,2,6,10H2,1,3-5H3,(H,22,24).
What are the key properties of 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea?
1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea has a molecular weight of 370.18 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]methyl]-1-ethyl-3-methylurea is sourced from PubChem (CID 88979159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).