[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid

C10H12BF3O3 — CID 82953780

IUPAC[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1COCCC(F)(F)F
InChIInChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-3-1-2-4-9(8)11(15)16/h1-4,15-16H,5-7H2
InChIKeyOWSNVCFJNNWRPI-UHFFFAOYSA-N
MW248.01 g/mol
LogP0.84
Rot. Bonds5

About [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid

[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (PubChem CID 82953780) has the molecular formula C10H12BF3O3 and a molecular weight of 248.01 g/mol. Its IUPAC name is [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.

Molecular Properties

Compound Name[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
PubChem CID82953780
Molecular FormulaC10H12BF3O3
Molecular Weight248.01 g/mol
Exact Mass248.08
IUPAC Name[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
SMILESOB(O)c1ccccc1COCCC(F)(F)F
InChIInChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-3-1-2-4-9(8)11(15)16/h1-4,15-16H,5-7H2
InChIKeyOWSNVCFJNNWRPI-UHFFFAOYSA-N
XLogP0.84
TPSA49.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.01
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(3,3,3-trifluoropropoxymethyl)phenyl]acetohydrazide
CID 82957174
[3-fluoro-4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82955917
[4-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid
CID 82953969
[4-fluoro-2-(2,2,2-trifluoroethoxymethyl)phenyl]boronic acid
CID 91758876
2-[4-(3,3,3-trifluoropropoxymethyl)phenyl]acetic acid
CID 105345021
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473118
N-[[2-[2-(3,3,3-trifluoropropoxy)ethoxy]phenyl]methyl]ethanamine
CID 82959122
[2-(aminomethyl)phenyl]boronic acid;hydrochloride
CID 46738919
2-[(3-methoxy-3-methylbutoxy)methyl]benzoic acid
CID 106664742
5-chloro-2-(3,3,3-trifluoropropoxymethyl)aniline
CID 82955578
N-[[2-(3,3-dimethylbutoxymethyl)phenyl]methyl]ethanamine
CID 66226641
CID 89227224
CID 89227224

Frequently Asked Questions

What is the IUPAC name of [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The IUPAC name of [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid (CID 82953780) is [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid.
What is the SMILES notation for [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The canonical SMILES for [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is OB(O)c1ccccc1COCCC(F)(F)F.
What is the InChIKey of [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
The InChIKey is OWSNVCFJNNWRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BF3O3/c12-10(13,14)5-6-17-7-8-3-1-2-4-9(8)11(15)16/h1-4,15-16H,5-7H2.
What are the key properties of [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid?
[2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid has a molecular weight of 248.01 g/mol, XLogP of 0.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,3,3-trifluoropropoxymethyl)phenyl]boronic acid is sourced from PubChem (CID 82953780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).