[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid

C10H11BFN3O3 — CID 68875202

IUPAC[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid
SMILESCC(Oc1cc(B(O)O)ccc1F)c1cn[nH]n1
InChIInChI=1S/C10H11BFN3O3/c1-6(9-5-13-15-14-9)18-10-4-7(11(16)17)2-3-8(10)12/h2-6,16-17H,1H3,(H,13,14,15)
InChIKeyDPAOUICHORFPAA-UHFFFAOYSA-N
MW251.03 g/mol
LogP-0.24
Rot. Bonds4

About [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid

[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid (PubChem CID 68875202) has the molecular formula C10H11BFN3O3 and a molecular weight of 251.03 g/mol. Its IUPAC name is [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid
PubChem CID68875202
Molecular FormulaC10H11BFN3O3
Molecular Weight251.03 g/mol
Exact Mass251.09
IUPAC Name[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid
SMILESCC(Oc1cc(B(O)O)ccc1F)c1cn[nH]n1
InChIInChI=1S/C10H11BFN3O3/c1-6(9-5-13-15-14-9)18-10-4-7(11(16)17)2-3-8(10)12/h2-6,16-17H,1H3,(H,13,14,15)
InChIKeyDPAOUICHORFPAA-UHFFFAOYSA-N
XLogP-0.24
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.03
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid (CID 68875202) is [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid is CC(Oc1cc(B(O)O)ccc1F)c1cn[nH]n1.
What is the InChIKey of [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid?
The InChIKey is DPAOUICHORFPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BFN3O3/c1-6(9-5-13-15-14-9)18-10-4-7(11(16)17)2-3-8(10)12/h2-6,16-17H,1H3,(H,13,14,15).
What are the key properties of [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid?
[4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid has a molecular weight of 251.03 g/mol, XLogP of -0.24, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-fluoro-3-[1-(2H-triazol-4-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 68875202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).