methane;[2-(trifluoromethoxy)phenyl]boronic acid

C8H10BF3O3 — CID 158262052

IUPACmethane;[2-(trifluoromethoxy)phenyl]boronic acid
SMILESC.OB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C7H6BF3O3.CH4/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;/h1-4,12-13H;1H4
InChIKeyGHZIQEOIMQTPGE-UHFFFAOYSA-N
MW221.97 g/mol
LogP0.90
Rot. Bonds2

About methane;[2-(trifluoromethoxy)phenyl]boronic acid

methane;[2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 158262052) has the molecular formula C8H10BF3O3 and a molecular weight of 221.97 g/mol. Its IUPAC name is methane;[2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Namemethane;[2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID158262052
Molecular FormulaC8H10BF3O3
Molecular Weight221.97 g/mol
Exact Mass222.07
IUPAC Namemethane;[2-(trifluoromethoxy)phenyl]boronic acid
SMILESC.OB(O)c1ccccc1OC(F)(F)F
InChIInChI=1S/C7H6BF3O3.CH4/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;/h1-4,12-13H;1H4
InChIKeyGHZIQEOIMQTPGE-UHFFFAOYSA-N
XLogP0.90
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.97
LogP ≤ 50.90
H-Bond Donors ≤ 52
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 methane;[2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of methane;[2-(trifluoromethoxy)phenyl]boronic acid (CID 158262052) is methane;[2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for methane;[2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for methane;[2-(trifluoromethoxy)phenyl]boronic acid is C.OB(O)c1ccccc1OC(F)(F)F.
What is the InChIKey of methane;[2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is GHZIQEOIMQTPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BF3O3.CH4/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13;/h1-4,12-13H;1H4.
What are the key properties of methane;[2-(trifluoromethoxy)phenyl]boronic acid?
methane;[2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 221.97 g/mol, XLogP of 0.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methane;[2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 158262052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).