[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid

C9H12BFO3 — CID 55266103

IUPAC[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid
SMILESCC(C)(O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H12BFO3/c1-9(2,12)6-3-7(10(13)14)5-8(11)4-6/h3-5,12-14H,1-2H3
InChIKeyJJVRONDZSGZMJN-UHFFFAOYSA-N
MW198.00 g/mol
LogP-0.27
Rot. Bonds2

About [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid

[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid (PubChem CID 55266103) has the molecular formula C9H12BFO3 and a molecular weight of 198.00 g/mol. Its IUPAC name is [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid
PubChem CID55266103
Molecular FormulaC9H12BFO3
Molecular Weight198.00 g/mol
Exact Mass198.09
IUPAC Name[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid
SMILESCC(C)(O)c1cc(F)cc(B(O)O)c1
InChIInChI=1S/C9H12BFO3/c1-9(2,12)6-3-7(10(13)14)5-8(11)4-6/h3-5,12-14H,1-2H3
InChIKeyJJVRONDZSGZMJN-UHFFFAOYSA-N
XLogP-0.27
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.00
LogP ≤ 5-0.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The IUPAC name of [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid (CID 55266103) is [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid.
What is the SMILES notation for [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The canonical SMILES for [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid is CC(C)(O)c1cc(F)cc(B(O)O)c1.
What is the InChIKey of [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid?
The InChIKey is JJVRONDZSGZMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BFO3/c1-9(2,12)6-3-7(10(13)14)5-8(11)4-6/h3-5,12-14H,1-2H3.
What are the key properties of [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid?
[3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid has a molecular weight of 198.00 g/mol, XLogP of -0.27, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-5-(2-hydroxypropan-2-yl)phenyl]boronic acid is sourced from PubChem (CID 55266103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).