4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole

C10H14BF3N2O2 — CID 167741189

IUPAC4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole
SMILESCC1(C)OB(c2cn(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-16(6-15-7)10(12,13)14/h5-6H,1-4H3
InChIKeyREWRPUSPKOKCFX-UHFFFAOYSA-N
MW262.04 g/mol
LogP1.66
Rot. Bonds1

About 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole

4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole (PubChem CID 167741189) has the molecular formula C10H14BF3N2O2 and a molecular weight of 262.04 g/mol. Its IUPAC name is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole.

Molecular Properties

Compound Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole
PubChem CID167741189
Molecular FormulaC10H14BF3N2O2
Molecular Weight262.04 g/mol
Exact Mass262.11
IUPAC Name4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole
SMILESCC1(C)OB(c2cn(C(F)(F)F)cn2)OC1(C)C
InChIInChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-16(6-15-7)10(12,13)14/h5-6H,1-4H3
InChIKeyREWRPUSPKOKCFX-UHFFFAOYSA-N
XLogP1.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.04
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 25000390
1,2-dimethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 25000391
2-Chloro-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 45588157
N-Boc-imidazole-4-boronic acid pinacol ester
CID 44557751
2-methyl-1-(propan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 165944006
1-methyl-2-(propan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 165738409
2-(2-Fluoro-4,4,5,5-tetramethyl-1,3-dioxa-2-boranuidacyclopent-2-yl)-1,3-dipropylimidazol-1-ium
CID 168302866
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole-1-sulfonamide
CID 25000395
2-Fluoroimidazole-4-boronic acid pinacol ester
CID 133662295
1-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 168448653
2-(Trifluoromethyl)-1H-imidazole-4-boronic Acid Pinacol Ester
CID 168480218
2-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole
CID 171110260

Frequently Asked Questions

What is the IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole?
The IUPAC name of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole (CID 167741189) is 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole.
What is the SMILES notation for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole?
The canonical SMILES for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole is CC1(C)OB(c2cn(C(F)(F)F)cn2)OC1(C)C.
What is the InChIKey of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole?
The InChIKey is REWRPUSPKOKCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BF3N2O2/c1-8(2)9(3,4)18-11(17-8)7-5-16(6-15-7)10(12,13)14/h5-6H,1-4H3.
What are the key properties of 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole?
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole has a molecular weight of 262.04 g/mol, XLogP of 1.66, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)imidazole is sourced from PubChem (CID 167741189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).