[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid

C8H6BF5O3 — CID 170998837

IUPAC[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C8H6BF5O3/c10-7(11)4-2-1-3-5(9(15)16)6(4)17-8(12,13)14/h1-3,7,15-16H
InChIKeyYTHIIYGRXCUCIR-UHFFFAOYSA-N
MW255.94 g/mol
LogP1.20
Rot. Bonds3

About [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid

[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 170998837) has the molecular formula C8H6BF5O3 and a molecular weight of 255.94 g/mol. Its IUPAC name is [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid
PubChem CID170998837
Molecular FormulaC8H6BF5O3
Molecular Weight255.94 g/mol
Exact Mass256.03
IUPAC Name[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid
SMILESOB(O)c1cccc(C(F)F)c1OC(F)(F)F
InChIInChI=1S/C8H6BF5O3/c10-7(11)4-2-1-3-5(9(15)16)6(4)17-8(12,13)14/h1-3,7,15-16H
InChIKeyYTHIIYGRXCUCIR-UHFFFAOYSA-N
XLogP1.20
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.94
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(difluoromethyl)-3-methyl-2-(trifluoromethoxy)benzene
CID 134622447
3-(difluoromethyl)-2-(trifluoromethoxy)benzenethiol
CID 170998814
[2-(trifluoromethoxy)phenyl]boronic acid
CID 2777204
methane;[2-(trifluoromethoxy)phenyl]boronic acid
CID 158262052
1-(difluoromethyl)-2-methoxy-3-[4-(trifluoromethoxy)phenyl]benzene
CID 134622478
1-bromo-1-[3-(bromomethyl)-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615804
1-bromo-1-[2-(difluoromethyl)-6-(trifluoromethoxy)phenyl]propan-2-one
CID 134615708
1-bromo-1-[3-ethoxy-2-(trifluoromethoxy)phenyl]propan-2-one
CID 134615885
3-(difluoromethoxy)-2-(trifluoromethoxy)phenol
CID 134622354
2-(1-bromo-2-oxopropyl)-6-(trifluoromethoxy)benzoic acid
CID 170837299
[2-(1,1-difluoroethoxy)phenyl]boronic acid
CID 143235545
1-(difluoromethoxy)-3-ethoxy-2-(trifluoromethoxy)benzene
CID 171027360

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid (CID 170998837) is [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid is OB(O)c1cccc(C(F)F)c1OC(F)(F)F.
What is the InChIKey of [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is YTHIIYGRXCUCIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BF5O3/c10-7(11)4-2-1-3-5(9(15)16)6(4)17-8(12,13)14/h1-3,7,15-16H.
What are the key properties of [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid?
[3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 255.94 g/mol, XLogP of 1.20, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-2-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 170998837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).