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

C13H20BFN2O2 — CID 172644196

IUPAC1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCC1(C)OB(c2cn(C3CCC3)c(F)n2)OC1(C)C
InChIInChI=1S/C13H20BFN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-17(11(15)16-10)9-6-5-7-9/h8-9H,5-7H2,1-4H3
InChIKeyWVKATALJBMQISB-UHFFFAOYSA-N
MW266.12 g/mol
LogP2.05
Rot. Bonds2

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

1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 172644196) has the molecular formula C13H20BFN2O2 and a molecular weight of 266.12 g/mol. Its IUPAC name is 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID172644196
Molecular FormulaC13H20BFN2O2
Molecular Weight266.12 g/mol
Exact Mass266.16
IUPAC Name1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCC1(C)OB(c2cn(C3CCC3)c(F)n2)OC1(C)C
InChIInChI=1S/C13H20BFN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-17(11(15)16-10)9-6-5-7-9/h8-9H,5-7H2,1-4H3
InChIKeyWVKATALJBMQISB-UHFFFAOYSA-N
XLogP2.05
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.12
LogP ≤ 52.05
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-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 172644196) is 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is CC1(C)OB(c2cn(C3CCC3)c(F)n2)OC1(C)C.
What is the InChIKey of 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is WVKATALJBMQISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BFN2O2/c1-12(2)13(3,4)19-14(18-12)10-8-17(11(15)16-10)9-6-5-7-9/h8-9H,5-7H2,1-4H3.
What are the key properties of 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 266.12 g/mol, XLogP of 2.05, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 172644196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).