methoxy-[3-(trifluoromethoxy)phenyl]borinic acid

C8H8BF3O3 — CID 147615365

IUPACmethoxy-[3-(trifluoromethoxy)phenyl]borinic acid
SMILESCOB(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H8BF3O3/c1-14-9(13)6-3-2-4-7(5-6)15-8(10,11)12/h2-5,13H,1H3
InChIKeyGCUTXNCDEYIYAI-UHFFFAOYSA-N
MW219.96 g/mol
LogP0.92
Rot. Bonds3

About methoxy-[3-(trifluoromethoxy)phenyl]borinic acid

methoxy-[3-(trifluoromethoxy)phenyl]borinic acid (PubChem CID 147615365) has the molecular formula C8H8BF3O3 and a molecular weight of 219.96 g/mol. Its IUPAC name is methoxy-[3-(trifluoromethoxy)phenyl]borinic acid.

Molecular Properties

Compound Namemethoxy-[3-(trifluoromethoxy)phenyl]borinic acid
PubChem CID147615365
Molecular FormulaC8H8BF3O3
Molecular Weight219.96 g/mol
Exact Mass220.05
IUPAC Namemethoxy-[3-(trifluoromethoxy)phenyl]borinic acid
SMILESCOB(O)c1cccc(OC(F)(F)F)c1
InChIInChI=1S/C8H8BF3O3/c1-14-9(13)6-3-2-4-7(5-6)15-8(10,11)12/h2-5,13H,1H3
InChIKeyGCUTXNCDEYIYAI-UHFFFAOYSA-N
XLogP0.92
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.96
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[hydroxy-[3-(trifluoromethoxy)phenyl]boranyl]oxycarbonyloxy-[3-(trifluoromethoxy)phenyl]borinic acid
CID 175183457
ethane;3-(trifluoromethoxy)phenol
CID 143201974
3,3-dimethyl-2-[3-(trifluoromethoxy)phenyl]butan-2-ol
CID 113302780
1,3-bis[3-(trifluoromethoxy)phenoxy]benzene
CID 154161092
1-(2-bromopropan-2-yloxy)-3-(trifluoromethoxy)benzene
CID 69380346
ethane;1-methyl-3-(trifluoromethoxy)benzene
CID 142064343
bis(3-methoxyphenyl)borinic acid
CID 153354662
1-(1-methoxyprop-1-enyl)-3-(trifluoromethoxy)benzene
CID 67275117
ethane;(NE)-N-[[3-(trifluoromethoxy)phenyl]methylidene]hydroxylamine
CID 171091545
[3-(trifluoromethoxy)phenyl] acetate
CID 20717735
(3,5-dimethoxyphenyl) 3-(trifluoromethoxy)benzenesulfonate
CID 31776008
(3-methoxyphenyl)boronic acid
CID 2734370

Frequently Asked Questions

What is the IUPAC name of methoxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The IUPAC name of methoxy-[3-(trifluoromethoxy)phenyl]borinic acid (CID 147615365) is methoxy-[3-(trifluoromethoxy)phenyl]borinic acid.
What is the SMILES notation for methoxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The canonical SMILES for methoxy-[3-(trifluoromethoxy)phenyl]borinic acid is COB(O)c1cccc(OC(F)(F)F)c1.
What is the InChIKey of methoxy-[3-(trifluoromethoxy)phenyl]borinic acid?
The InChIKey is GCUTXNCDEYIYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O3/c1-14-9(13)6-3-2-4-7(5-6)15-8(10,11)12/h2-5,13H,1H3.
What are the key properties of methoxy-[3-(trifluoromethoxy)phenyl]borinic acid?
methoxy-[3-(trifluoromethoxy)phenyl]borinic acid has a molecular weight of 219.96 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methoxy-[3-(trifluoromethoxy)phenyl]borinic acid is sourced from PubChem (CID 147615365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).