[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid

C15H12BF3O4 — CID 15965750

IUPAC[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid
SMILESO=C(COc1ccccc1B(O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12BF3O4/c17-15(18,19)11-7-5-10(6-8-11)13(20)9-23-14-4-2-1-3-12(14)16(21)22/h1-8,21-22H,9H2
InChIKeyAJCNBLGVFBTZDS-UHFFFAOYSA-N
MW324.06 g/mol
LogP1.65
Rot. Bonds5

About [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid

[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid (PubChem CID 15965750) has the molecular formula C15H12BF3O4 and a molecular weight of 324.06 g/mol. Its IUPAC name is [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid
PubChem CID15965750
Molecular FormulaC15H12BF3O4
Molecular Weight324.06 g/mol
Exact Mass324.08
IUPAC Name[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid
SMILESO=C(COc1ccccc1B(O)O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H12BF3O4/c17-15(18,19)11-7-5-10(6-8-11)13(20)9-23-14-4-2-1-3-12(14)16(21)22/h1-8,21-22H,9H2
InChIKeyAJCNBLGVFBTZDS-UHFFFAOYSA-N
XLogP1.65
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.06
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247581
2-(2,6-dimethylphenoxy)-1-[4-(trifluoromethyl)phenyl]ethanone
CID 139247580
1-phenyl-2-[4-(trifluoromethyl)phenoxy]ethanone
CID 60624077
2-[2-(4-tert-butylphenyl)-2-oxoethoxy]benzamide
CID 78789436
N'-[2-(2-methylphenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 8696577
3-(2-methoxyphenyl)-1-[4-(trifluoromethyl)phenyl]propan-1-one
CID 24725798
2-(2-ethylphenoxy)-1-(4-fluorophenyl)ethanone
CID 43412427
N'-[2-(2-fluorophenoxy)acetyl]-4-(trifluoromethyl)benzohydrazide
CID 7601146
(2-phenacyloxyphenyl) acetate
CID 2303836
1-phenyl-2-[[4-(trifluoromethyl)phenyl]methoxy]ethanone
CID 53254076
CID 175394574
CID 175394574
2-phenacyloxybenzoic acid
CID 23764826

Frequently Asked Questions

What is the IUPAC name of [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid?
The IUPAC name of [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid (CID 15965750) is [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid?
The canonical SMILES for [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid is O=C(COc1ccccc1B(O)O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid?
The InChIKey is AJCNBLGVFBTZDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BF3O4/c17-15(18,19)11-7-5-10(6-8-11)13(20)9-23-14-4-2-1-3-12(14)16(21)22/h1-8,21-22H,9H2.
What are the key properties of [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid?
[2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid has a molecular weight of 324.06 g/mol, XLogP of 1.65, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-oxo-2-[4-(trifluoromethyl)phenyl]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 15965750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).