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

C14H22BFN2O2 — CID 171110260

IUPAC2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole
SMILESCCCn1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BFN2O2/c1-6-8-18-9-7-17-12(18)10-11(16)15-19-13(2,3)14(4,5)20-15/h7,9-10H,6,8H2,1-5H3
InChIKeyBVCQGMNCRZWXHK-UHFFFAOYSA-N
MW280.15 g/mol
LogP3.23
Rot. Bonds4

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

2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole (PubChem CID 171110260) has the molecular formula C14H22BFN2O2 and a molecular weight of 280.15 g/mol. Its IUPAC name is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole.

Molecular Properties

Compound Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole
PubChem CID171110260
Molecular FormulaC14H22BFN2O2
Molecular Weight280.15 g/mol
Exact Mass280.18
IUPAC Name2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole
SMILESCCCn1ccnc1C=C(F)B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BFN2O2/c1-6-8-18-9-7-17-12(18)10-11(16)15-19-13(2,3)14(4,5)20-15/h7,9-10H,6,8H2,1-5H3
InChIKeyBVCQGMNCRZWXHK-UHFFFAOYSA-N
XLogP3.23
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.15
LogP ≤ 53.23
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
4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-(trifluoromethyl)-1H-imidazole
CID 167741189
1-(Difluoromethyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 168448653
2-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methyl-4-(trifluoromethyl)imidazole
CID 171110180
2-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-methylimidazole
CID 171110261
2-[2-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propan-2-ylimidazole
CID 171110263
2-(difluoromethyl)-1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-imidazole
CID 172644029

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-propylimidazole?
The IUPAC name of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole (CID 171110260) is 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole.
What is the SMILES notation for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole?
The canonical SMILES for 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole is CCCn1ccnc1C=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-propylimidazole?
The InChIKey is BVCQGMNCRZWXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BFN2O2/c1-6-8-18-9-7-17-12(18)10-11(16)15-19-13(2,3)14(4,5)20-15/h7,9-10H,6,8H2,1-5H3.
What are the key properties of 2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole?
2-[2-fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1-propylimidazole has a molecular weight of 280.15 g/mol, XLogP of 3.23, 4 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-propylimidazole is sourced from PubChem (CID 171110260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).