[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid

C8H8BF3O4 — CID 131676982

IUPAC[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid
SMILESOCc1ccc(OC(F)(F)F)cc1B(O)O
InChIInChI=1S/C8H8BF3O4/c10-8(11,12)16-6-2-1-5(4-13)7(3-6)9(14)15/h1-3,13-15H,4H2
InChIKeyZNZVOBOHYHVJFB-UHFFFAOYSA-N
MW235.95 g/mol
LogP-0.24
Rot. Bonds3

About [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid

[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid (PubChem CID 131676982) has the molecular formula C8H8BF3O4 and a molecular weight of 235.95 g/mol. Its IUPAC name is [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid
PubChem CID131676982
Molecular FormulaC8H8BF3O4
Molecular Weight235.95 g/mol
Exact Mass236.05
IUPAC Name[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid
SMILESOCc1ccc(OC(F)(F)F)cc1B(O)O
InChIInChI=1S/C8H8BF3O4/c10-8(11,12)16-6-2-1-5(4-13)7(3-6)9(14)15/h1-3,13-15H,4H2
InChIKeyZNZVOBOHYHVJFB-UHFFFAOYSA-N
XLogP-0.24
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.95
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-ethoxy-4-(trifluoromethoxy)phenyl]methanol
CID 170997954
2-(hydroxymethyl)-4-(trifluoromethoxy)phenol
CID 11694149
[2-(2-methylpropyl)-4-(trifluoromethoxy)phenyl]boronic acid
CID 59446372
[2-nitro-4-(trifluoromethoxy)phenyl]methanol
CID 171028713
[2-chloro-5-(trifluoromethoxy)phenyl]boronic acid;pyridazine
CID 157430494
[2-fluoro-5-(trifluoromethoxy)phenyl]-dimethylborane
CID 58436952
[2-[4-(trifluoromethoxy)phenyl]-4-(trifluoromethyl)phenyl]methanol
CID 118846484
N-[[2-methyl-4-(trifluoromethoxy)phenyl]methyl]ethanamine
CID 167530793
methyl 2-[2-ethyl-4-(trifluoromethoxy)phenyl]acetate
CID 170999181
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
2-(chloromethyl)-1-ethyl-4-(trifluoromethoxy)benzene
CID 170998693
2-methyl-1-propyl-4-(trifluoromethoxy)benzene
CID 118269891

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid?
The IUPAC name of [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid (CID 131676982) is [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid.
What is the SMILES notation for [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid?
The canonical SMILES for [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid is OCc1ccc(OC(F)(F)F)cc1B(O)O.
What is the InChIKey of [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid?
The InChIKey is ZNZVOBOHYHVJFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8BF3O4/c10-8(11,12)16-6-2-1-5(4-13)7(3-6)9(14)15/h1-3,13-15H,4H2.
What are the key properties of [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid?
[2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid has a molecular weight of 235.95 g/mol, XLogP of -0.24, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)-5-(trifluoromethoxy)phenyl]boronic acid is sourced from PubChem (CID 131676982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).