[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid

C7H7BF4O3 — CID 142633501

IUPAC[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid
SMILESOB(O)OC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C7H7BF4O3/c9-6(7(10,11)12)4-2-1-3-5(6)15-8(13)14/h1-5,13-14H
InChIKeyRBHJKTJFNNUWGW-UHFFFAOYSA-N
MW225.93 g/mol
LogP0.74
Rot. Bonds2

About [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid

[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid (PubChem CID 142633501) has the molecular formula C7H7BF4O3 and a molecular weight of 225.93 g/mol. Its IUPAC name is [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid.

Molecular Properties

Compound Name[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid
PubChem CID142633501
Molecular FormulaC7H7BF4O3
Molecular Weight225.93 g/mol
Exact Mass226.04
IUPAC Name[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid
SMILESOB(O)OC1C=CC=CC1(F)C(F)(F)F
InChIInChI=1S/C7H7BF4O3/c9-6(7(10,11)12)4-2-1-3-5(6)15-8(13)14/h1-5,13-14H
InChIKeyRBHJKTJFNNUWGW-UHFFFAOYSA-N
XLogP0.74
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.93
LogP ≤ 50.74
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 [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid?
The IUPAC name of [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid (CID 142633501) is [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid.
What is the SMILES notation for [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid?
The canonical SMILES for [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid is OB(O)OC1C=CC=CC1(F)C(F)(F)F.
What is the InChIKey of [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid?
The InChIKey is RBHJKTJFNNUWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BF4O3/c9-6(7(10,11)12)4-2-1-3-5(6)15-8(13)14/h1-5,13-14H.
What are the key properties of [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid?
[6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid has a molecular weight of 225.93 g/mol, XLogP of 0.74, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-6-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]oxyboronic acid is sourced from PubChem (CID 142633501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).