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

C13H17BF4N2O2 — CID 171110180

IUPAC2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF4N2O2/c1-11(2)12(3,4)22-14(21-11)9(15)6-10-19-8(7-20(10)5)13(16,17)18/h6-7H,1-5H3
InChIKeyLGOSGEAWHOMSPJ-UHFFFAOYSA-N
MW320.10 g/mol
LogP3.38
Rot. Bonds2

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

2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole (PubChem CID 171110180) has the molecular formula C13H17BF4N2O2 and a molecular weight of 320.10 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole
PubChem CID171110180
Molecular FormulaC13H17BF4N2O2
Molecular Weight320.10 g/mol
Exact Mass320.13
IUPAC Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole
SMILESCn1cc(C(F)(F)F)nc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H17BF4N2O2/c1-11(2)12(3,4)22-14(21-11)9(15)6-10-19-8(7-20(10)5)13(16,17)18/h6-7H,1-5H3
InChIKeyLGOSGEAWHOMSPJ-UHFFFAOYSA-N
XLogP3.38
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.10
LogP ≤ 53.38
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 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole?
The IUPAC name of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole (CID 171110180) is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole.
What is the SMILES notation for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole?
The canonical SMILES for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole is Cn1cc(C(F)(F)F)nc1C=C(F)B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole?
The InChIKey is LGOSGEAWHOMSPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BF4N2O2/c1-11(2)12(3,4)22-14(21-11)9(15)6-10-19-8(7-20(10)5)13(16,17)18/h6-7H,1-5H3.
What are the key properties of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole?
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole has a molecular weight of 320.10 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole is sourced from PubChem (CID 171110180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).