[3-(trifluoromethyl)phenyl]boronic acid

C14H12B2F6O4 — CID 160780099

IUPAC[3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/2C7H6BF3O2/c2*9-7(10,11)5-2-1-3-6(4-5)8(12)13/h2*1-4,12-13H
InChIKeySALPVEDCCUCZLD-UHFFFAOYSA-N
MW379.86 g/mol
LogP0.77
Rot. Bonds2

About [3-(trifluoromethyl)phenyl]boronic acid

[3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 160780099) has the molecular formula C14H12B2F6O4 and a molecular weight of 379.86 g/mol. Its IUPAC name is [3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(trifluoromethyl)phenyl]boronic acid
PubChem CID160780099
Molecular FormulaC14H12B2F6O4
Molecular Weight379.86 g/mol
Exact Mass380.08
IUPAC Name[3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1
InChIInChI=1S/2C7H6BF3O2/c2*9-7(10,11)5-2-1-3-6(4-5)8(12)13/h2*1-4,12-13H
InChIKeySALPVEDCCUCZLD-UHFFFAOYSA-N
XLogP0.77
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.86
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

fluoro-bis[3-(trifluoromethyl)phenyl]borane
CID 71345688
methane;prop-1-enoxy-[3-(trifluoromethyl)phenyl]borinic acid
CID 144744690
1,1,2,2-tetrakis[3-(trifluoromethyl)phenyl]ethane-1,2-diol
CID 3857608
3-(trifluoromethyl)phenol;hydrochloride
CID 175833042
[5-(trifluoromethyl)-3-pyridinyl]boronic acid;hydrochloride
CID 67218913
CID 59626106
CID 59626106
CID 88973644
CID 88973644
3-(trifluoromethyl)benzenethiolate
CID 6930699
[3-(trifluoromethyl)phenyl]aluminum(2+)
CID 87243472
CID 57448987
CID 57448987
CID 86152769
CID 86152769
1-(3-fluorophenyl)-1-[3-(trifluoromethyl)phenyl]ethanol
CID 62787437

Frequently Asked Questions

What is the IUPAC name of [3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [3-(trifluoromethyl)phenyl]boronic acid (CID 160780099) is [3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [3-(trifluoromethyl)phenyl]boronic acid is OB(O)c1cccc(C(F)(F)F)c1.OB(O)c1cccc(C(F)(F)F)c1.
What is the InChIKey of [3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is SALPVEDCCUCZLD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C7H6BF3O2/c2*9-7(10,11)5-2-1-3-6(4-5)8(12)13/h2*1-4,12-13H.
What are the key properties of [3-(trifluoromethyl)phenyl]boronic acid?
[3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 379.86 g/mol, XLogP of 0.77, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 160780099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).