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

C8H7BF4O3 — CID 44717669

IUPAC[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C8H7BF4O3/c10-6-3-5(9(14)15)1-2-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2
InChIKeyDPSYYQDRJMHAGP-UHFFFAOYSA-N
MW237.94 g/mol
LogP0.45
Rot. Bonds3

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

[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid (PubChem CID 44717669) has the molecular formula C8H7BF4O3 and a molecular weight of 237.94 g/mol. Its IUPAC name is [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
PubChem CID44717669
Molecular FormulaC8H7BF4O3
Molecular Weight237.94 g/mol
Exact Mass238.04
IUPAC Name[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid
SMILESOB(O)c1ccc(OCC(F)(F)F)c(F)c1
InChIInChI=1S/C8H7BF4O3/c10-6-3-5(9(14)15)1-2-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2
InChIKeyDPSYYQDRJMHAGP-UHFFFAOYSA-N
XLogP0.45
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.94
LogP ≤ 50.45
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

[4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenyl]boronic acid
CID 88588290
(3-fluoro-4-methoxyphenyl)boronic acid
CID 2782194
3-fluoro-4-(2,2,2-trifluoroethoxy)benzonitrile
CID 14774191
[2-(2,2,2-trifluoroethoxy)quinolin-6-yl]boronic acid
CID 140913382
(Z)-2-amino-2-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]ethenethiol
CID 88904477
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
[4-(2,2,2-trifluoroethoxymethoxy)phenyl]boronic acid
CID 106705303
2-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]hydrazinylidene]propanedinitrile
CID 169340479
2-fluoro-4-(isocyanatomethyl)-1-(2,2,2-trifluoroethoxy)benzene
CID 160560707
N-[[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]propan-2-amine
CID 103615857
4-(2,2,2-trifluoroethoxy)-3-(trifluoromethyl)phenol
CID 166611037

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The IUPAC name of [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid (CID 44717669) is [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid is OB(O)c1ccc(OCC(F)(F)F)c(F)c1.
What is the InChIKey of [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
The InChIKey is DPSYYQDRJMHAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF4O3/c10-6-3-5(9(14)15)1-2-7(6)16-4-8(11,12)13/h1-3,14-15H,4H2.
What are the key properties of [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid?
[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid has a molecular weight of 237.94 g/mol, XLogP of 0.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]boronic acid is sourced from PubChem (CID 44717669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).