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

C12H20BFN2O2 — CID 172644185

IUPAC2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCC(C)n1cc(B2OC(C)(C)C(C)(C)O2)nc1F
InChIInChI=1S/C12H20BFN2O2/c1-8(2)16-7-9(15-10(16)14)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3
InChIKeyQYGNTRZCSSTGSW-UHFFFAOYSA-N
MW254.11 g/mol
LogP1.90
Rot. Bonds2

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

2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (PubChem CID 172644185) has the molecular formula C12H20BFN2O2 and a molecular weight of 254.11 g/mol. Its IUPAC name is 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.

Molecular Properties

Compound Name2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
PubChem CID172644185
Molecular FormulaC12H20BFN2O2
Molecular Weight254.11 g/mol
Exact Mass254.16
IUPAC Name2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole
SMILESCC(C)n1cc(B2OC(C)(C)C(C)(C)O2)nc1F
InChIInChI=1S/C12H20BFN2O2/c1-8(2)16-7-9(15-10(16)14)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3
InChIKeyQYGNTRZCSSTGSW-UHFFFAOYSA-N
XLogP1.90
TPSA36.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.11
LogP ≤ 51.90
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-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The IUPAC name of 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole (CID 172644185) is 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole.
What is the SMILES notation for 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The canonical SMILES for 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is CC(C)n1cc(B2OC(C)(C)C(C)(C)O2)nc1F.
What is the InChIKey of 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
The InChIKey is QYGNTRZCSSTGSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BFN2O2/c1-8(2)16-7-9(15-10(16)14)13-17-11(3,4)12(5,6)18-13/h7-8H,1-6H3.
What are the key properties of 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole?
2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole has a molecular weight of 254.11 g/mol, XLogP of 1.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-1-propan-2-yl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazole is sourced from PubChem (CID 172644185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).