1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

C21H24BFO3 — CID 58677946

IUPAC1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
SMILESCC1(C)OB(c2ccc(CCC(=O)c3cccc(F)c3)cc2)OC1(C)C
InChIInChI=1S/C21H24BFO3/c1-20(2)21(3,4)26-22(25-20)17-11-8-15(9-12-17)10-13-19(24)16-6-5-7-18(23)14-16/h5-9,11-12,14H,10,13H2,1-4H3
InChIKeyQLOCQIMVNWZRNT-UHFFFAOYSA-N
MW354.23 g/mol
LogP3.94
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one

1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (PubChem CID 58677946) has the molecular formula C21H24BFO3 and a molecular weight of 354.23 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
PubChem CID58677946
Molecular FormulaC21H24BFO3
Molecular Weight354.23 g/mol
Exact Mass354.18
IUPAC Name1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
SMILESCC1(C)OB(c2ccc(CCC(=O)c3cccc(F)c3)cc2)OC1(C)C
InChIInChI=1S/C21H24BFO3/c1-20(2)21(3,4)26-22(25-20)17-11-8-15(9-12-17)10-13-19(24)16-6-5-7-18(23)14-16/h5-9,11-12,14H,10,13H2,1-4H3
InChIKeyQLOCQIMVNWZRNT-UHFFFAOYSA-N
XLogP3.94
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

1-phenyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one
CID 58677932
3-(3,4-dimethylphenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726448
1,4-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butane-1,4-dione
CID 59616952
N-[(3-fluorophenyl)methyl]-N-methyl-1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
CID 113249425
3-(3-chlorophenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726035
1-(3-chlorophenyl)-3-(4-fluorophenyl)propan-1-one
CID 24726182
1-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2-[6-(trifluoromethyl)-3-pyridinyl]ethanone
CID 157069648
1-(3-fluorophenyl)-3-(1-methylpyrazol-4-yl)propan-1-one
CID 103007220
3-fluoro-1-(3-fluorophenyl)propan-1-one
CID 56986088
1-(3-aminophenyl)-3-(3-fluorophenyl)propan-1-one
CID 82117867
1-(3-fluorophenyl)-3-[(4-fluorophenyl)methyl-methylamino]propan-1-one
CID 62643375
1,2-bis[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethane-1,2-dione
CID 68776148

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The IUPAC name of 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one (CID 58677946) is 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The canonical SMILES for 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is CC1(C)OB(c2ccc(CCC(=O)c3cccc(F)c3)cc2)OC1(C)C.
What is the InChIKey of 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
The InChIKey is QLOCQIMVNWZRNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BFO3/c1-20(2)21(3,4)26-22(25-20)17-11-8-15(9-12-17)10-13-19(24)16-6-5-7-18(23)14-16/h5-9,11-12,14H,10,13H2,1-4H3.
What are the key properties of 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one?
1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one has a molecular weight of 354.23 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-1-one is sourced from PubChem (CID 58677946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).