[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid

C10H9BF6O3 — CID 89424308

IUPAC[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H9BF6O3/c12-9(13,14)8(10(15,16)17)20-5-6-2-1-3-7(4-6)11(18)19/h1-4,8,18-19H,5H2
InChIKeyMDMVBQYRVQFFMJ-UHFFFAOYSA-N
MW301.98 g/mol
LogP1.38
Rot. Bonds4

About [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid

[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid (PubChem CID 89424308) has the molecular formula C10H9BF6O3 and a molecular weight of 301.98 g/mol. Its IUPAC name is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
PubChem CID89424308
Molecular FormulaC10H9BF6O3
Molecular Weight301.98 g/mol
Exact Mass302.05
IUPAC Name[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid
SMILESOB(O)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1
InChIInChI=1S/C10H9BF6O3/c12-9(13,14)8(10(15,16)17)20-5-6-2-1-3-7(4-6)11(18)19/h1-4,8,18-19H,5H2
InChIKeyMDMVBQYRVQFFMJ-UHFFFAOYSA-N
XLogP1.38
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.98
LogP ≤ 51.38
H-Bond Donors ≤ 52
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-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid?
The IUPAC name of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid (CID 89424308) is [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid.
What is the SMILES notation for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid?
The canonical SMILES for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid is OB(O)c1cccc(COC(C(F)(F)F)C(F)(F)F)c1.
What is the InChIKey of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid?
The InChIKey is MDMVBQYRVQFFMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BF6O3/c12-9(13,14)8(10(15,16)17)20-5-6-2-1-3-7(4-6)11(18)19/h1-4,8,18-19H,5H2.
What are the key properties of [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid?
[3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid has a molecular weight of 301.98 g/mol, XLogP of 1.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)phenyl]boronic acid is sourced from PubChem (CID 89424308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).