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

C11H17BF2N2O2 — CID 172644029

IUPAC2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCn1c(B2OC(C)(C)C(C)(C)O2)cnc1C(F)F
InChIInChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(8(13)14)16(7)5/h6,8H,1-5H3
InChIKeyDLIPRAWUKYLDCL-UHFFFAOYSA-N
MW258.08 g/mol
LogP1.66
Rot. Bonds2

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

2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 172644029) has the molecular formula C11H17BF2N2O2 and a molecular weight of 258.08 g/mol. Its IUPAC name is 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID172644029
Molecular FormulaC11H17BF2N2O2
Molecular Weight258.08 g/mol
Exact Mass258.14
IUPAC Name2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCn1c(B2OC(C)(C)C(C)(C)O2)cnc1C(F)F
InChIInChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(8(13)14)16(7)5/h6,8H,1-5H3
InChIKeyDLIPRAWUKYLDCL-UHFFFAOYSA-N
XLogP1.66
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.08
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
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
2-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1-{[2-(trimethylsilyl)ethoxy]methyl}-1H-imidazole
CID 137964141
2-[(3S)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 166475247
2-[(3R)-3-fluoropyrrolidin-1-yl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 171485589
2-(3-Fluoropyrrolidin-1-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazine
CID 175548665
N,N-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole-1-sulfonamide
CID 25000395
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-imidazole
CID 167741189

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 172644029) is 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is Cn1c(B2OC(C)(C)C(C)(C)O2)cnc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is DLIPRAWUKYLDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BF2N2O2/c1-10(2)11(3,4)18-12(17-10)7-6-15-9(8(13)14)16(7)5/h6,8H,1-5H3.
What are the key properties of 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 258.08 g/mol, XLogP of 1.66, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 172644029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).