5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole

C22H21BF2N2O2 — CID 123972396

IUPAC5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc[nH]4)ccc2-3)OC1(C)C
InChIInChI=1S/C22H21BF2N2O2/c1-20(2)21(3,4)29-23(28-20)14-6-8-16-15-7-5-13(19-11-26-12-27-19)9-17(15)22(24,25)18(16)10-14/h5-12H,1-4H3,(H,26,27)
InChIKeyKQZSJOUQAZJCRW-UHFFFAOYSA-N
MW394.23 g/mol
LogP4.50
Rot. Bonds2

About 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole

5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole (PubChem CID 123972396) has the molecular formula C22H21BF2N2O2 and a molecular weight of 394.23 g/mol. Its IUPAC name is 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole.

Molecular Properties

Compound Name5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole
PubChem CID123972396
Molecular FormulaC22H21BF2N2O2
Molecular Weight394.23 g/mol
Exact Mass394.17
IUPAC Name5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole
SMILESCC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc[nH]4)ccc2-3)OC1(C)C
InChIInChI=1S/C22H21BF2N2O2/c1-20(2)21(3,4)29-23(28-20)14-6-8-16-15-7-5-13(19-11-26-12-27-19)9-17(15)22(24,25)18(16)10-14/h5-12H,1-4H3,(H,26,27)
InChIKeyKQZSJOUQAZJCRW-UHFFFAOYSA-N
XLogP4.50
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole?
The IUPAC name of 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole (CID 123972396) is 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole.
What is the SMILES notation for 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole?
The canonical SMILES for 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole is CC1(C)OB(c2ccc3c(c2)C(F)(F)c2cc(-c4cnc[nH]4)ccc2-3)OC1(C)C.
What is the InChIKey of 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole?
The InChIKey is KQZSJOUQAZJCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BF2N2O2/c1-20(2)21(3,4)29-23(28-20)14-6-8-16-15-7-5-13(19-11-26-12-27-19)9-17(15)22(24,25)18(16)10-14/h5-12H,1-4H3,(H,26,27).
What are the key properties of 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole?
5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole has a molecular weight of 394.23 g/mol, XLogP of 4.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[9,9-difluoro-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)fluoren-2-yl]-1H-imidazole is sourced from PubChem (CID 123972396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).