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

C17H20BF3N2O2 — CID 172644360

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20BF3N2O2/c1-15(2)16(3,4)25-18(24-15)13-10-23(5)14(22-13)11-6-8-12(9-7-11)17(19,20)21/h6-10H,1-5H3
InChIKeyHBAIARAROZTOOR-UHFFFAOYSA-N
MW352.17 g/mol
LogP3.41
Rot. Bonds2

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

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole (PubChem CID 172644360) has the molecular formula C17H20BF3N2O2 and a molecular weight of 352.17 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole
PubChem CID172644360
Molecular FormulaC17H20BF3N2O2
Molecular Weight352.17 g/mol
Exact Mass352.16
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole
SMILESCn1cc(B2OC(C)(C)C(C)(C)O2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H20BF3N2O2/c1-15(2)16(3,4)25-18(24-15)13-10-23(5)14(22-13)11-6-8-12(9-7-11)17(19,20)21/h6-10H,1-5H3
InChIKeyHBAIARAROZTOOR-UHFFFAOYSA-N
XLogP3.41
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.17
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole (CID 172644360) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole is Cn1cc(B2OC(C)(C)C(C)(C)O2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole?
The InChIKey is HBAIARAROZTOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BF3N2O2/c1-15(2)16(3,4)25-18(24-15)13-10-23(5)14(22-13)11-6-8-12(9-7-11)17(19,20)21/h6-10H,1-5H3.
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole has a molecular weight of 352.17 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-[4-(trifluoromethyl)phenyl]imidazole is sourced from PubChem (CID 172644360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).