2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole

C17H20BF3N2O3 — CID 172644354

IUPAC2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole
SMILESCOc1nc(B2OC(C)(C)C(C)(C)O2)cn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(14(22-13)24-5)12-8-6-11(7-9-12)17(19,20)21/h6-10H,1-5H3
InChIKeyFCJUREFJMZLBOH-UHFFFAOYSA-N
MW368.16 g/mol
LogP3.20
Rot. Bonds3

About 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole

2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole (PubChem CID 172644354) has the molecular formula C17H20BF3N2O3 and a molecular weight of 368.16 g/mol. Its IUPAC name is 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole
PubChem CID172644354
Molecular FormulaC17H20BF3N2O3
Molecular Weight368.16 g/mol
Exact Mass368.15
IUPAC Name2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole
SMILESCOc1nc(B2OC(C)(C)C(C)(C)O2)cn1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(14(22-13)24-5)12-8-6-11(7-9-12)17(19,20)21/h6-10H,1-5H3
InChIKeyFCJUREFJMZLBOH-UHFFFAOYSA-N
XLogP3.20
TPSA45.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.16
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172644621
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole
CID 172644360
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]triazole
CID 172644847
2-fluoro-1-phenyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 172645063
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)imidazole
CID 172644476
1-(4-methoxyphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
CID 66521574
(2R,5R)-2,5-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 67237507
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[3-(trifluoromethyl)phenyl]triazole
CID 172644557
3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-6-(trifluoromethyl)pyridine
CID 172644510
triethyl-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]silane
CID 101476740
4,4,5,5-tetramethyl-2-[1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]ethyl]-1,3,2-dioxaborolane
CID 154712177
2-methoxy-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-4-one
CID 153465251

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole (CID 172644354) is 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole is COc1nc(B2OC(C)(C)C(C)(C)O2)cn1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole?
The InChIKey is FCJUREFJMZLBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3N2O3/c1-15(2)16(3,4)26-18(25-15)13-10-23(14(22-13)24-5)12-8-6-11(7-9-12)17(19,20)21/h6-10H,1-5H3.
What are the key properties of 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole?
2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole has a molecular weight of 368.16 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[4-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 172644354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).