[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid

C8H7BF4O3 — CID 164891316

IUPAC[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
SMILESOCc1cc(C(F)(F)F)cc(B(O)O)c1F
InChIInChI=1S/C8H7BF4O3/c10-7-4(3-14)1-5(8(11,12)13)2-6(7)9(15)16/h1-2,14-16H,3H2
InChIKeyYCPGVDNHBDXHBZ-UHFFFAOYSA-N
MW237.94 g/mol
LogP0.02
Rot. Bonds2

About [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid

[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid (PubChem CID 164891316) has the molecular formula C8H7BF4O3 and a molecular weight of 237.94 g/mol. Its IUPAC name is [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
PubChem CID164891316
Molecular FormulaC8H7BF4O3
Molecular Weight237.94 g/mol
Exact Mass238.04
IUPAC Name[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid
SMILESOCc1cc(C(F)(F)F)cc(B(O)O)c1F
InChIInChI=1S/C8H7BF4O3/c10-7-4(3-14)1-5(8(11,12)13)2-6(7)9(15)16/h1-2,14-16H,3H2
InChIKeyYCPGVDNHBDXHBZ-UHFFFAOYSA-N
XLogP0.02
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.94
LogP ≤ 50.02
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 [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid?
The IUPAC name of [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid (CID 164891316) is [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid.
What is the SMILES notation for [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid?
The canonical SMILES for [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid is OCc1cc(C(F)(F)F)cc(B(O)O)c1F.
What is the InChIKey of [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid?
The InChIKey is YCPGVDNHBDXHBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF4O3/c10-7-4(3-14)1-5(8(11,12)13)2-6(7)9(15)16/h1-2,14-16H,3H2.
What are the key properties of [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid?
[2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid has a molecular weight of 237.94 g/mol, XLogP of 0.02, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-(hydroxymethyl)-5-(trifluoromethyl)phenyl]boronic acid is sourced from PubChem (CID 164891316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).