2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone

C16H16BFO2 — CID 58429918

IUPAC2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
SMILESCB(C)c1ccc(OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C16H16BFO2/c1-17(2)14-9-8-13(10-15(14)18)20-11-16(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyWUMNBVGYPZNIFS-UHFFFAOYSA-N
MW270.11 g/mol
LogP3.05
Rot. Bonds5

About 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone

2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone (PubChem CID 58429918) has the molecular formula C16H16BFO2 and a molecular weight of 270.11 g/mol. Its IUPAC name is 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone.

Molecular Properties

Compound Name2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
PubChem CID58429918
Molecular FormulaC16H16BFO2
Molecular Weight270.11 g/mol
Exact Mass270.12
IUPAC Name2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone
SMILESCB(C)c1ccc(OCC(=O)c2ccccc2)cc1F
InChIInChI=1S/C16H16BFO2/c1-17(2)14-9-8-13(10-15(14)18)20-11-16(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3
InChIKeyWUMNBVGYPZNIFS-UHFFFAOYSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.11
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
2-(3,4-difluorophenoxy)-1-(4-methylphenyl)ethanone
CID 43612523
2-(4-chloro-3-methylphenoxy)-1-phenylethanone
CID 54035942
2-(3-butoxyphenoxy)-1-phenylethanone
CID 15692245
2-(3,4-difluorophenoxy)-1-(3,4-difluorophenyl)ethanone
CID 43612522
CID 123801738
CID 123801738
1-(4-bromophenyl)-2-(3,4-difluorophenoxy)ethanone
CID 43612513
2-(3,4-difluorophenoxy)-1-(4-iodophenyl)ethanone
CID 43612503
2-(3,4-difluorophenoxy)-1-(4-propan-2-ylphenyl)ethanone
CID 43612507
(2S)-N-benzyl-1-(4-dimethylboranyl-3-fluorophenoxy)-N-methyl-3-phenylpropan-2-amine
CID 58429928
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
2-(4-bromo-3-fluorophenoxy)-1-(4-bromophenyl)ethanone
CID 65201551

Frequently Asked Questions

What is the IUPAC name of 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone?
The IUPAC name of 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone (CID 58429918) is 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone.
What is the SMILES notation for 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone?
The canonical SMILES for 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone is CB(C)c1ccc(OCC(=O)c2ccccc2)cc1F.
What is the InChIKey of 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone?
The InChIKey is WUMNBVGYPZNIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BFO2/c1-17(2)14-9-8-13(10-15(14)18)20-11-16(19)12-6-4-3-5-7-12/h3-10H,11H2,1-2H3.
What are the key properties of 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone?
2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone has a molecular weight of 270.11 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-dimethylboranyl-3-fluorophenoxy)-1-phenylethanone is sourced from PubChem (CID 58429918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).