[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid

C9H7BF6O3 — CID 88588290

IUPAC[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7BF6O3/c11-8(12,13)4-19-7-2-1-5(10(17)18)3-6(7)9(14,15)16/h1-3,17-18H,4H2
InChIKeyURCDPDANUDVTKI-UHFFFAOYSA-N
MW287.95 g/mol
LogP1.33
Rot. Bonds3

About [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid

[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid (PubChem CID 88588290) has the molecular formula C9H7BF6O3 and a molecular weight of 287.95 g/mol. Its IUPAC name is [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
PubChem CID88588290
Molecular FormulaC9H7BF6O3
Molecular Weight287.95 g/mol
Exact Mass288.04
IUPAC Name[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
SMILESOB(O)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1
InChIInChI=1S/C9H7BF6O3/c11-8(12,13)4-19-7-2-1-5(10(17)18)3-6(7)9(14,15)16/h1-3,17-18H,4H2
InChIKeyURCDPDANUDVTKI-UHFFFAOYSA-N
XLogP1.33
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.95
LogP ≤ 51.33
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

[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 44717669
4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenol
CID 166611037
4-(bromomethyl)-1-(2,2,2-trifluoroethoxy)-2-(trifluoromethyl)benzene
CID 55204720
[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
CID 140913382
3-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]propanoic acid
CID 175665772
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
CID 106705303
[3-[difluoro(iodo)methyl]-4-fluorophenyl]boronic acid
CID 163581768
[4-(2,2-dimethylpropoxy)-3-isocyanophenyl]boronic acid
CID 58516378
[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid
CID 22035006
3-[2,4-bis(trifluoromethyl)phenoxy]-1,1,1-trifluoropropane-2,2-diol
CID 166738236
[3-methyl-5-(2,2,2-trifluoroethoxy)phenyl]boronic acid
CID 164886297
N-[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]pyrimidin-2-amine
CID 133316461

Frequently Asked Questions

What is the IUPAC name of [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid (CID 88588290) is [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid is OB(O)c1ccc(OCC(F)(F)F)c(C(F)(F)F)c1.
What is the InChIKey of [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is URCDPDANUDVTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BF6O3/c11-8(12,13)4-19-7-2-1-5(10(17)18)3-6(7)9(14,15)16/h1-3,17-18H,4H2.
What are the key properties of [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid?
[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 287.95 g/mol, XLogP of 1.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 88588290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).