[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid

C9H10BF3O5 — CID 142787488

IUPAC[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
SMILESCCOc1ccc(OC(F)(F)F)c(OB(O)O)c1
InChIInChI=1S/C9H10BF3O5/c1-2-16-6-3-4-7(17-9(11,12)13)8(5-6)18-10(14)15/h3-5,14-15H,2H2,1H3
InChIKeyUAEFKBRDNXVVAF-UHFFFAOYSA-N
MW265.98 g/mol
LogP1.33
Rot. Bonds5

About [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid

[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid (PubChem CID 142787488) has the molecular formula C9H10BF3O5 and a molecular weight of 265.98 g/mol. Its IUPAC name is [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid.

Molecular Properties

Compound Name[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
PubChem CID142787488
Molecular FormulaC9H10BF3O5
Molecular Weight265.98 g/mol
Exact Mass266.06
IUPAC Name[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid
SMILESCCOc1ccc(OC(F)(F)F)c(OB(O)O)c1
InChIInChI=1S/C9H10BF3O5/c1-2-16-6-3-4-7(17-9(11,12)13)8(5-6)18-10(14)15/h3-5,14-15H,2H2,1H3
InChIKeyUAEFKBRDNXVVAF-UHFFFAOYSA-N
XLogP1.33
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.98
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-ethoxy-2-(trifluoromethyl)phenoxy]boronic acid
CID 22035006
4-ethoxy-1-(trifluoromethoxy)-2-(trifluoromethyl)benzene
CID 170999648
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetic acid
CID 170999024
2-[4-ethoxy-2-(trifluoromethoxy)phenyl]acetonitrile
CID 170997989
1-(3-bromopropyl)-4-ethoxy-2-(trifluoromethoxy)benzene
CID 118824499
(2,5-diethoxyphenyl)boronic acid
CID 45094210
[2-(bromomethyl)-4-(trifluoromethoxy)phenoxy]boronic acid
CID 172779089
[2-ethoxy-4-(trifluoromethoxy)phenyl]methanol
CID 170997954
2-ethoxy-5-(trifluoromethoxy)benzoate
CID 170682099
1-(2,4-diethoxyphenyl)-2,2,2-trifluoroethanone
CID 83952962
2-bromo-1-[3-ethoxy-4-(trifluoromethoxy)phenyl]ethanone
CID 170998080
2-ethoxy-5-(trifluoromethoxy)benzamide
CID 170997994

Frequently Asked Questions

What is the IUPAC name of [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid?
The IUPAC name of [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid (CID 142787488) is [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid.
What is the SMILES notation for [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid?
The canonical SMILES for [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid is CCOc1ccc(OC(F)(F)F)c(OB(O)O)c1.
What is the InChIKey of [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid?
The InChIKey is UAEFKBRDNXVVAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BF3O5/c1-2-16-6-3-4-7(17-9(11,12)13)8(5-6)18-10(14)15/h3-5,14-15H,2H2,1H3.
What are the key properties of [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid?
[5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid has a molecular weight of 265.98 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-ethoxy-2-(trifluoromethoxy)phenoxy]boronic acid is sourced from PubChem (CID 142787488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).